PC-Compounds ::= {
{
id {
id cid 83972
},
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,
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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 {
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
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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,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53
},
aid2 {
16,
26,
19,
29,
18,
84,
26,
39,
29,
38,
27,
40,
21,
47,
24,
47,
30,
53,
32,
105,
36,
109,
33,
40,
47,
35,
51,
52,
17,
18,
54,
19,
28,
55,
20,
31,
23,
56,
22,
57,
58,
24,
27,
41,
33,
42,
59,
40,
43,
60,
25,
61,
33,
45,
62,
32,
63,
44,
64,
65,
66,
67,
34,
68,
34,
36,
46,
69,
70,
71,
35,
72,
73,
74,
37,
75,
38,
76,
39,
77,
78,
48,
79,
49,
80,
81,
82,
83,
85,
86,
87,
88,
89,
90,
50,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
106,
107,
108,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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 16,
above 1,
top 17,
bottom 18,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 28,
bottom 19,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 16,
bottom 20,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 17,
bottom 23,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 24,
bottom 27,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 42,
bottom 33,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 19,
top 43,
bottom 40,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 8,
top 21,
bottom 25,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 45,
bottom 33,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 32,
bottom 4,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 21,
bottom 44,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 2,
top 34,
bottom 5,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 36,
bottom 34,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 10,
top 26,
bottom 35,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 15,
top 37,
bottom 32,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 11,
top 38,
bottom 30,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 5,
top 48,
bottom 36,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 4,
top 37,
bottom 49,
below 80,
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 {
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 52053, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 35228, 10, -4 },
{ 2129, 10, -3 },
{ 102942, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
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{ 20341, 10, -4 },
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{ 63301, 10, -4 },
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{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
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{ 61712, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
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{ 45981, 10, -4 },
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{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 39554, 10, -4 },
{ 2, 10, 0 },
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{ 25341, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
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{ 112942, 10, -4 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 77331, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 3732, 10, -3 },
{ 60201, 10, -4 },
{ 20891, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 49966, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 89282, 10, -4 },
{ 66096, 10, -4 },
{ 66096, 10, -4 },
{ 57328, 10, -4 },
{ 54641, 10, -4 },
{ 83176, 10, -4 },
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{ 35568, 10, -4 },
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{ 169, 10, -2 },
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{ 112163, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
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{ 120632, 10, -4 },
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{ 4042, 10, -3 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 112942, 10, -4 },
{ 119142, 10, -4 },
{ 112942, 10, -4 }
},
y {
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{ -14704, 10, -4 },
{ 15296, 10, -4 },
{ 30296, 10, -4 },
{ 40014, 10, -4 },
{ 31966, 10, -4 },
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{ 49704, 10, -4 },
{ -44704, 10, -4 },
{ -4704, 10, -4 },
{ 296, 10, -4 },
{ 296, 10, -4 },
{ 10296, 10, -4 },
{ -4704, 10, -4 },
{ 30296, 10, -4 },
{ 296, 10, -4 },
{ 15296, 10, -4 },
{ 25296, 10, -4 },
{ 15296, 10, -4 },
{ -19704, 10, -4 },
{ 25296, 10, -4 },
{ -4704, 10, -4 },
{ 10296, 10, -4 },
{ -4704, 10, -4 },
{ 7367, 10, -4 },
{ -29704, 10, -4 },
{ 10296, 10, -4 },
{ 296, 10, -4 },
{ -34704, 10, -4 },
{ 296, 10, -4 },
{ -29704, 10, -4 },
{ 10296, 10, -4 },
{ -19704, 10, -4 },
{ 25296, 10, -4 },
{ 35296, 10, -4 },
{ -4704, 10, -4 },
{ 20296, 10, -4 },
{ 17634, 10, -4 },
{ 10296, 10, -4 },
{ -13365, 10, -4 },
{ 41044, 10, -4 },
{ 15296, 10, -4 },
{ -14704, 10, -4 },
{ 8238, 10, -4 },
{ -49704, 10, -4 },
{ -49704, 10, -4 },
{ -13365, 10, -4 },
{ -7804, 10, -4 },
{ -5904, 10, -4 },
{ 7196, 10, -4 },
{ -9454, 10, -4 },
{ -9454, 10, -4 },
{ -5904, 10, -4 },
{ 9926, 10, -4 },
{ 21848, 10, -4 },
{ 9096, 10, -4 },
{ -13504, 10, -4 },
{ 20546, 10, -4 },
{ -10074, 10, -4 },
{ -7804, 10, -4 },
{ 665, 10, -4 },
{ 16496, 10, -4 },
{ 2983, 10, -4 },
{ 11751, 10, -4 },
{ 11751, 10, -4 },
{ -35904, 10, -4 },
{ 1372, 10, -4 },
{ -5531, 10, -4 },
{ -37804, 10, -4 },
{ 3396, 10, -4 },
{ -28628, 10, -4 },
{ -35531, 10, -4 },
{ 16496, 10, -4 },
{ -13504, 10, -4 },
{ 29926, 10, -4 },
{ 38396, 10, -4 },
{ 40665, 10, -4 },
{ 14339, 10, -4 },
{ 665, 10, -4 },
{ -7804, 10, -4 },
{ -10074, 10, -4 },
{ 25665, 10, -4 },
{ 23396, 10, -4 },
{ 14927, 10, -4 },
{ 22383, 10, -4 },
{ 14534, 10, -4 },
{ 15665, 10, -4 },
{ 7196, 10, -4 },
{ 4926, 10, -4 },
{ -10265, 10, -4 },
{ -18734, 10, -4 },
{ -16465, 10, -4 },
{ 9926, 10, -4 },
{ 18396, 10, -4 },
{ 20665, 10, -4 },
{ -9335, 10, -4 },
{ -11604, 10, -4 },
{ -20074, 10, -4 },
{ -31604, 10, -4 },
{ 6116, 10, -4 },
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{ -55074, 10, -4 },
{ -52804, 10, -4 },
{ -44335, 10, -4 },
{ -19565, 10, -4 },
{ -13365, 10, -4 },
{ -7165, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
16,
17,
18,
19,
21,
22,
23,
24,
25,
26,
27,
29,
30,
32,
35,
36,
38,
39
},
aid2 {
1,
28,
3,
2,
41,
42,
43,
61,
45,
1,
44,
2,
9,
10,
15,
11,
48,
49
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 13, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371F07E3C000000000000000000000000000001200000002448
00000000000000000000001E00000800000D7CF180070208030006000800809008000000000000
00000001080000131016008000264000072000170001CAECFCCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth
ylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,
4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-1,5,7,9,11
,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[[(2S,3R,4S,6R)-4-(dimet
hylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-9-hydroxy-6-[[(2R,4R,5S,6S)
-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-1,5,7,9,11,13-hexamethyl-3,15,
17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,2R,5R,6S,7S,9R
I>,11R,13R,14R)-8-[(2S,3R,4S,6R
I>)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2<
I>R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-
yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,
16-trione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth
ylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-
hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-t
rioxabicyclo[12.3.0]heptadecane-4,12,16-trione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth
ylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-
4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-9-oxidanyl-3,15
,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth
ylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,
4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-1,5,7,9,11
,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)
27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33
(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17
H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31?,32-,34+,36-,37-
,38-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NKLGIWNNVDPGCA-AOTCXZJYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "759.44050575"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C38H65NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "759.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C
)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@](C([C@H]([C
@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([
C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 189, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "759.44050575"
}
},
count {
heavy-atom 53,
atom-chiral 18,
atom-chiral-def 17,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}