PC-Compounds ::= {
{
id {
id cid 15957458
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
36,
36,
36,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
56,
57,
57,
58,
58,
59
},
aid2 {
17,
23,
15,
34,
18,
35,
19,
81,
20,
82,
28,
37,
24,
29,
39,
34,
35,
37,
39,
40,
48,
49,
15,
16,
18,
60,
17,
23,
20,
24,
27,
21,
61,
19,
62,
22,
25,
21,
63,
64,
65,
26,
31,
32,
66,
67,
28,
29,
68,
69,
28,
30,
70,
71,
72,
73,
30,
74,
33,
75,
76,
77,
78,
79,
80,
83,
84,
85,
36,
38,
86,
87,
88,
40,
41,
42,
43,
89,
90,
44,
91,
45,
92,
46,
93,
47,
94,
47,
95,
50,
96,
97,
98,
99,
100,
101,
102,
103,
51,
52,
53,
104,
54,
105,
55,
56,
55,
106,
57,
58,
107,
59,
108,
59,
109,
110
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
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,
double,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 18,
bottom 16,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 14,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 20,
bottom 24,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 21,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 14,
bottom 19,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 22,
bottom 18,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 21,
bottom 16,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 24,
bottom 26,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 25,
bottom 30,
below 74,
parity clockwise,
type tetrahedral
},
planar {
left 43,
ltop 39,
lbottom 93,
right 46,
rtop 96,
rbottom 50,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 57251, 10, -4 },
{ 68946, 10, -4 },
{ 75825, 10, -4 },
{ 80589, 10, -4 },
{ 3073, 10, -3 },
{ 41213, 10, -4 },
{ 34457, 10, -4 },
{ 81643, 10, -4 },
{ 81806, 10, -4 },
{ 90013, 10, -4 },
{ 53461, 10, -4 },
{ 69395, 10, -4 },
{ 27071, 10, -4 },
{ 57523, 10, -4 },
{ 59042, 10, -4 },
{ 48284, 10, -4 },
{ 50827, 10, -4 },
{ 66762, 10, -4 },
{ 70589, 10, -4 },
{ 39924, 10, -4 },
{ 41204, 10, -4 },
{ 66762, 10, -4 },
{ 65533, 10, -4 },
{ 44457, 10, -4 },
{ 7732, 10, -3 },
{ 57523, 10, -4 },
{ 39046, 10, -4 },
{ 48284, 10, -4 },
{ 74572, 10, -4 },
{ 6494, 10, -3 },
{ 69738, 10, -4 },
{ 7787, 10, -3 },
{ 62665, 10, -4 },
{ 72026, 10, -4 },
{ 85787, 10, -4 },
{ 65327, 10, -4 },
{ 43801, 10, -4 },
{ 91523, 10, -4 },
{ 79055, 10, -4 },
{ 3673, 10, -3 },
{ 87297, 10, -4 },
{ 101485, 10, -4 },
{ 86126, 10, -4 },
{ 93034, 10, -4 },
{ 107221, 10, -4 },
{ 83537, 10, -4 },
{ 102995, 10, -4 },
{ 2, 10, 0 },
{ 24483, 10, -4 },
{ 90608, 10, -4 },
{ 8802, 10, -3 },
{ 100268, 10, -4 },
{ 95091, 10, -4 },
{ 107339, 10, -4 },
{ 104751, 10, -4 },
{ 92241, 10, -4 },
{ 112229, 10, -4 },
{ 99549, 10, -4 },
{ 10961, 10, -3 },
{ 65376, 10, -4 },
{ 45665, 10, -4 },
{ 7254, 10, -3 },
{ 34969, 10, -4 },
{ 35011, 10, -4 },
{ 39846, 10, -4 },
{ 69352, 10, -4 },
{ 70412, 10, -4 },
{ 81065, 10, -4 },
{ 82866, 10, -4 },
{ 41418, 10, -4 },
{ 33317, 10, -4 },
{ 36673, 10, -4 },
{ 49494, 10, -4 },
{ 80573, 10, -4 },
{ 75727, 10, -4 },
{ 71343, 10, -4 },
{ 6375, 10, -3 },
{ 79475, 10, -4 },
{ 83859, 10, -4 },
{ 76265, 10, -4 },
{ 83689, 10, -4 },
{ 25768, 10, -4 },
{ 68702, 10, -4 },
{ 61255, 10, -4 },
{ 56628, 10, -4 },
{ 60724, 10, -4 },
{ 61174, 10, -4 },
{ 69931, 10, -4 },
{ 41809, 10, -4 },
{ 3411, 10, -3 },
{ 81121, 10, -4 },
{ 104104, 10, -4 },
{ 92114, 10, -4 },
{ 90414, 10, -4 },
{ 113397, 10, -4 },
{ 77549, 10, -4 },
{ 106552, 10, -4 },
{ 24384, 10, -4 },
{ 15616, 10, -4 },
{ 15616, 10, -4 },
{ 18494, 10, -4 },
{ 22878, 10, -4 },
{ 30472, 10, -4 },
{ 82032, 10, -4 },
{ 101872, 10, -4 },
{ 113328, 10, -4 },
{ 86234, 10, -4 },
{ 118199, 10, -4 },
{ 97921, 10, -4 },
{ 114011, 10, -4 }
},
y {
{ -64496, 10, -4 },
{ -48401, 10, -4 },
{ -39877, 10, -4 },
{ -26412, 10, -4 },
{ -3793, 10, -3 },
{ -10102, 10, -4 },
{ -26412, 10, -4 },
{ -2292, 10, -4 },
{ -60004, 10, -4 },
{ -29942, 10, -4 },
{ 2145, 10, -4 },
{ 9955, 10, -4 },
{ 404, 10, -3 },
{ -39478, 10, -4 },
{ -49783, 10, -4 },
{ -35651, 10, -4 },
{ -56187, 10, -4 },
{ -35651, 10, -4 },
{ -26412, 10, -4 },
{ -41864, 10, -4 },
{ -52201, 10, -4 },
{ -17173, 10, -4 },
{ -58039, 10, -4 },
{ -26412, 10, -4 },
{ -18995, 10, -4 },
{ -13346, 10, -4 },
{ -31824, 10, -4 },
{ -17173, 10, -4 },
{ -9363, 10, -4 },
{ -6615, 10, -4 },
{ -6065, 10, -4 },
{ -14197, 10, -4 },
{ 3123, 10, -4 },
{ -57915, 10, -4 },
{ -39006, 10, -4 },
{ -65339, 10, -4 },
{ -443, 10, -4 },
{ -47197, 10, -4 },
{ 7367, 10, -4 },
{ 6628, 10, -4 },
{ -5626, 10, -3 },
{ -46325, 10, -4 },
{ 14438, 10, -4 },
{ -64451, 10, -4 },
{ -54516, 10, -4 },
{ 24097, 10, -4 },
{ -63579, 10, -4 },
{ 11111, 10, -4 },
{ -5619, 10, -4 },
{ 31168, 10, -4 },
{ 40828, 10, -4 },
{ 2858, 10, -3 },
{ 47899, 10, -4 },
{ 35651, 10, -4 },
{ 4531, 10, -3 },
{ 57917, 10, -4 },
{ 52562, 10, -4 },
{ 65339, 10, -4 },
{ 62643, 10, -4 },
{ -4273, 10, -3 },
{ -6294, 10, -3 },
{ -33404, 10, -4 },
{ -4559, 10, -3 },
{ -51899, 10, -4 },
{ -58251, 10, -4 },
{ -62923, 10, -4 },
{ -54213, 10, -4 },
{ -23936, 10, -4 },
{ -16224, 10, -4 },
{ -26096, 10, -4 },
{ -29451, 10, -4 },
{ -37552, 10, -4 },
{ -11092, 10, -4 },
{ -1092, 10, -3 },
{ -767, 10, -3 },
{ -76, 10, -4 },
{ -446, 10, -3 },
{ -20186, 10, -4 },
{ -12592, 10, -4 },
{ -8208, 10, -4 },
{ -21043, 10, -4 },
{ -41647, 10, -4 },
{ 4533, 10, -4 },
{ 916, 10, -3 },
{ 1712, 10, -4 },
{ -61186, 10, -4 },
{ -69943, 10, -4 },
{ -69493, 10, -4 },
{ 10184, 10, -4 },
{ 12247, 10, -4 },
{ -56801, 10, -4 },
{ -40705, 10, -4 },
{ 12833, 10, -4 },
{ -70071, 10, -4 },
{ -53975, 10, -4 },
{ 25702, 10, -4 },
{ -68658, 10, -4 },
{ 15495, 10, -4 },
{ 15495, 10, -4 },
{ 6727, 10, -4 },
{ -4015, 10, -4 },
{ -11608, 10, -4 },
{ -7224, 10, -4 },
{ 42432, 10, -4 },
{ 22591, 10, -4 },
{ 34046, 10, -4 },
{ 59453, 10, -4 },
{ 50888, 10, -4 },
{ 71322, 10, -4 },
{ 6701, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
18,
19,
20,
28,
29,
38,
38,
41,
42,
44,
45,
50,
50,
51,
52,
53,
53,
54,
55,
56,
57,
58
},
aid2 {
60,
2,
27,
61,
3,
4,
5,
6,
8,
41,
42,
44,
45,
47,
47,
51,
52,
53,
54,
55,
56,
55,
57,
58,
59,
59
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 173, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 13
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07E3C000000000000000000000000004800000000003060
C18200001A2000C15400001E00000800000F54E198063208C30006008802A0D208020200002400
00088801C808C80B363680353C83710025E0011BA987CAECFCCFC000020000100000C200061000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetoxy-12-[2-(dimethylamin
o)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthyl)prop-
2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
benzoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "benzoic acid
[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)-1-oxoethoxy]-1
,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthalenyl)-1-oxoprop-2-en
oxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1S,2S,3R,4S,7R,9S<
/I>,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dih
ydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]ox
y-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-e
n-2-yl] benzoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylam
ino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-yl
prop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
benzoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylam
ino)ethanoyloxy]-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl
]oxy-1,9-bis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]hept
adec-13-en-2-yl] benzoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "benzoic acid
[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetoxy-12-[2-(dimethylamino)acetyl]oxy-1,9-di
hydroxy-11-keto-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthyl)acryloyl]oxy-6-o
xatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C46H51NO12/c1-26-32(56-35(50)20-18-28-17-19-29-13
-11-12-16-31(29)21-28)23-46(54)41(58-42(53)30-14-9-8-10-15-30)39-44(5,33(49)22
-34-45(39,25-55-34)59-27(2)48)40(52)38(37(26)43(46,3)4)57-36(51)24-47(6)7/h8-2
1,32-34,38-39,41,49,54H,22-25H2,1-7H3/b20-18+/t32-,33-,34+,38+,39-,41-,44?,45-
,46+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YOVNUYGXRMBFOY-DUGXMWLTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "809.34112606"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H51NO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "809.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C=CC5=CC6=CC
=CC=C6C=C5)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)CN(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2[C@H](C(=O)C3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](
C2(C)C)(C[C@@H]1OC(=O)/C=C/C5=CC6=CC=CC=C6C=C5)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)
C)O)C)OC(=O)CN(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 175, 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 "809.34112606"
}
},
count {
heavy-atom 59,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}