PC-Compounds ::= {
{
id {
id cid 71496248
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
al,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 3
},
{
aid 5,
value -1
},
{
aid 11,
value -1
},
{
aid 16,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
53,
53,
55,
55,
56,
56,
57,
57,
57,
58
},
aid2 {
32,
48,
33,
48,
51,
47,
47,
49,
53,
50,
110,
52,
111,
53,
57,
54,
54,
55,
116,
56,
117,
58,
118,
59,
59,
20,
21,
23,
34,
20,
22,
30,
36,
33,
60,
26,
29,
37,
24,
25,
61,
25,
62,
63,
32,
42,
43,
64,
65,
27,
38,
28,
39,
66,
31,
40,
45,
31,
67,
68,
35,
69,
70,
71,
72,
35,
73,
38,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
41,
86,
87,
44,
88,
89,
44,
46,
47,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
49,
104,
50,
105,
52,
106,
52,
54,
107,
108,
55,
109,
56,
112,
58,
113,
58,
59,
114,
115
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 20,
top 23,
bottom 21,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 30,
bottom 22,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 19,
bottom 33,
below 60,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 26,
bottom 29,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 19,
top 24,
bottom 25,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 28,
bottom 39,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 31,
bottom 40,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 35,
bottom 24,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 39,
top 44,
bottom 46,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 2,
top 4,
bottom 49,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 7,
top 48,
bottom 50,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 8,
top 52,
bottom 49,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 4,
top 52,
bottom 54,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 50,
bottom 51,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 55,
bottom 10,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 13,
top 53,
bottom 56,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 14,
top 58,
bottom 55,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 10,
top 58,
bottom 59,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 15,
top 56,
bottom 57,
below 115,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
{ 48245, 10, -4 },
{ 63301, 10, -4 },
{ 46351, 10, -4 },
{ 45981, 10, -4 },
{ 53378, 10, -4 },
{ 38513, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 72312, 10, -4 },
{ 6355, 10, -3 },
{ 63671, 10, -4 },
{ 72273, 10, -4 },
{ 72551, 10, -4 },
{ 81431, 10, -4 },
{ 72677, 10, -4 },
{ 81552, 10, -4 },
{ 63594, 10, -4 },
{ 63393, 10, -4 },
{ 72353, 10, -4 },
{ 81354, 10, -4 },
{ 54051, 10, -4 },
{ 81394, 10, -4 },
{ 63301, 10, -4 },
{ 54992, 10, -4 },
{ 82153, 10, -4 },
{ 53926, 10, -4 },
{ 5491, 10, -3 },
{ 82128, 10, -4 },
{ 54953, 10, -4 },
{ 53854, 10, -4 },
{ 72395, 10, -4 },
{ 53645, 10, -4 },
{ 82676, 10, -4 },
{ 77743, 10, -4 },
{ 62978, 10, -4 },
{ 80955, 10, -4 },
{ 43646, 10, -4 },
{ 48512, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 69028, 10, -4 },
{ 77944, 10, -4 },
{ 87552, 10, -4 },
{ 83454, 10, -4 },
{ 8371, 10, -3 },
{ 87648, 10, -4 },
{ 58097, 10, -4 },
{ 83422, 10, -4 },
{ 87466, 10, -4 },
{ 52028, 10, -4 },
{ 47931, 10, -4 },
{ 87498, 10, -4 },
{ 83507, 10, -4 },
{ 68677, 10, -4 },
{ 83253, 10, -4 },
{ 88255, 10, -4 },
{ 81053, 10, -4 },
{ 4783, 10, -3 },
{ 51768, 10, -4 },
{ 5803, 10, -3 },
{ 49552, 10, -4 },
{ 51789, 10, -4 },
{ 81075, 10, -4 },
{ 88238, 10, -4 },
{ 83181, 10, -4 },
{ 49572, 10, -4 },
{ 47726, 10, -4 },
{ 51876, 10, -4 },
{ 78499, 10, -4 },
{ 74508, 10, -4 },
{ 82724, 10, -4 },
{ 88876, 10, -4 },
{ 82628, 10, -4 },
{ 72398, 10, -4 },
{ 80884, 10, -4 },
{ 83088, 10, -4 },
{ 66932, 10, -4 },
{ 5895, 10, -3 },
{ 84117, 10, -4 },
{ 86288, 10, -4 },
{ 77793, 10, -4 },
{ 4355, 10, -3 },
{ 37447, 10, -4 },
{ 43742, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 71962, 10, -4 },
{ 49272, 10, -4 },
{ 57932, 10, -4 },
{ 80622, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 }
},
y {
{ 88701, 10, -4 },
{ -25601, 10, -4 },
{ 16302, 10, -4 },
{ -25601, 10, -4 },
{ 80118, 10, -4 },
{ 71228, 10, -4 },
{ -45601, 10, -4 },
{ -55601, 10, -4 },
{ -45601, 10, -4 },
{ -60601, 10, -4 },
{ -30601, 10, -4 },
{ -15601, 10, -4 },
{ -55601, 10, -4 },
{ -75601, 10, -4 },
{ -85601, 10, -4 },
{ -85601, 10, -4 },
{ -70601, 10, -4 },
{ 21402, 10, -4 },
{ 5953, 10, -4 },
{ 16368, 10, -4 },
{ 31402, 10, -4 },
{ 71, 10, -3 },
{ 16368, 10, -4 },
{ -10139, 10, -4 },
{ 5953, 10, -4 },
{ 36368, 10, -4 },
{ 46782, 10, -4 },
{ 52095, 10, -4 },
{ 36505, 10, -4 },
{ 71, 10, -3 },
{ 46921, 10, -4 },
{ -15601, 10, -4 },
{ 21335, 10, -4 },
{ 23176, 10, -4 },
{ -10139, 10, -4 },
{ 10986, 10, -4 },
{ 29703, 10, -4 },
{ 31335, 10, -4 },
{ 51952, 10, -4 },
{ 62944, 10, -4 },
{ 628, 10, -2 },
{ -10062, 10, -4 },
{ -18761, 10, -4 },
{ 68333, 10, -4 },
{ 57194, 10, -4 },
{ 62646, 10, -4 },
{ 71382, 10, -4 },
{ -30601, 10, -4 },
{ -40601, 10, -4 },
{ -45601, 10, -4 },
{ -30601, 10, -4 },
{ -40601, 10, -4 },
{ -55601, 10, -4 },
{ -25601, 10, -4 },
{ -60601, 10, -4 },
{ -70601, 10, -4 },
{ -70601, 10, -4 },
{ -75601, 10, -4 },
{ -75601, 10, -4 },
{ 13248, 10, -4 },
{ -2349, 10, -4 },
{ 15378, 10, -4 },
{ 22229, 10, -4 },
{ 14, 10, -3 },
{ 7084, 10, -4 },
{ 43559, 10, -4 },
{ 3066, 10, -3 },
{ 37542, 10, -4 },
{ 6571, 10, -4 },
{ -28, 10, -3 },
{ 45837, 10, -4 },
{ 5275, 10, -3 },
{ -1869, 10, -3 },
{ 17074, 10, -4 },
{ 24276, 10, -4 },
{ 29278, 10, -4 },
{ -9008, 10, -4 },
{ -15952, 10, -4 },
{ 16343, 10, -4 },
{ 14107, 10, -4 },
{ 5629, 10, -4 },
{ 23593, 10, -4 },
{ 2865, 10, -3 },
{ 35813, 10, -4 },
{ 34414, 10, -4 },
{ 52895, 10, -4 },
{ 46076, 10, -4 },
{ 6186, 10, -3 },
{ 68773, 10, -4 },
{ -16262, 10, -4 },
{ -10014, 10, -4 },
{ -3862, 10, -4 },
{ -21902, 10, -4 },
{ -24106, 10, -4 },
{ -1562, 10, -3 },
{ 73108, 10, -4 },
{ 73047, 10, -4 },
{ 51861, 10, -4 },
{ 60356, 10, -4 },
{ 62528, 10, -4 },
{ 68845, 10, -4 },
{ 6255, 10, -3 },
{ 56447, 10, -4 },
{ -24401, 10, -4 },
{ -46801, 10, -4 },
{ -48701, 10, -4 },
{ -24401, 10, -4 },
{ -37501, 10, -4 },
{ -52501, 10, -4 },
{ -58701, 10, -4 },
{ -51801, 10, -4 },
{ -63701, 10, -4 },
{ -76801, 10, -4 },
{ -67501, 10, -4 },
{ -78701, 10, -4 },
{ -49401, 10, -4 },
{ -72501, 10, -4 },
{ -88701, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-down,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
18,
19,
20,
21,
22,
27,
28,
32,
41,
48,
49,
50,
51,
52,
53,
55,
56,
57,
58
},
aid2 {
34,
36,
33,
37,
25,
39,
45,
2,
46,
2,
7,
8,
54,
9,
7,
13,
14,
59,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 171, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C3E000000100000000000000000000000000000003468
C1820000000000C00000001A00000800000F14B080030208000006008802A0D208020000002000
0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "aluminum;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,
6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a
,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihy
droxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "aluminum;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,6aR
,6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4
a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dih
ydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "aluminum;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6a
R,6bS,8aS,11S,14bS
)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-1
4-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxa
ne-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "aluminum;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,
6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a
,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihy
droxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "aluminum;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,
6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylid
ene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylat
o-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "aluminum;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,
6bS,8aS,11S,14bS)-11-carboxylato-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4
a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dih
ydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C42H62O16.Al/c1-37(2)21-8-11-42(7)31(20(43)16-18-
19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30
(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,
19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/q;+3/p-3/t1
9?,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31?,34-,35-,38+,39-,40-,41+,42+;/m0
./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LQWRKUUNIYSHFL-AKDBGFIKSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "846.3618492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H59AlO16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "846.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C
(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C.[Al+3]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@
@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@
@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)[O-].[Al+3]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 276, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "846.3618492"
}
},
count {
heavy-atom 59,
atom-chiral 19,
atom-chiral-def 16,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}