PC-Compounds ::= {
{
id {
id cid 24011657
},
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
},
element {
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,
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,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
38
},
aid2 {
9,
59,
28,
32,
30,
33,
32,
36,
33,
34,
75,
35,
79,
37,
80,
10,
11,
17,
14,
15,
21,
12,
18,
39,
13,
16,
40,
20,
23,
24,
19,
25,
41,
16,
42,
43,
44,
45,
19,
46,
47,
22,
48,
49,
50,
51,
22,
27,
52,
53,
54,
55,
56,
26,
57,
58,
60,
61,
62,
29,
30,
28,
63,
64,
28,
65,
66,
31,
67,
68,
33,
69,
34,
70,
35,
71,
37,
72,
37,
38,
73,
74,
76,
77,
78
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 11,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 16,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 23,
bottom 20,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 25,
bottom 19,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 26,
bottom 27,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 34,
bottom 4,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 6,
top 32,
bottom 35,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 34,
bottom 37,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 4,
top 38,
bottom 37,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 8,
top 36,
bottom 35,
below 74,
parity counterclockwise,
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
},
conformers {
{
x {
{ 77662, 10, -4 },
{ 6001, 10, -3 },
{ 52013, 10, -4 },
{ 4269, 10, -3 },
{ 35529, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 68982, 10, -4 },
{ 60303, 10, -4 },
{ 69021, 10, -4 },
{ 6038, 10, -3 },
{ 6026, 10, -3 },
{ 62358, 10, -4 },
{ 51662, 10, -4 },
{ 51701, 10, -4 },
{ 76327, 10, -4 },
{ 7814, 10, -3 },
{ 72241, 10, -4 },
{ 6926, 10, -3 },
{ 51624, 10, -4 },
{ 78261, 10, -4 },
{ 50761, 10, -4 },
{ 51619, 10, -4 },
{ 5565, 10, -3 },
{ 50635, 10, -4 },
{ 69386, 10, -4 },
{ 6001, 10, -3 },
{ 45873, 10, -4 },
{ 5872, 10, -3 },
{ 39166, 10, -4 },
{ 5135, 10, -3 },
{ 42236, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 76333, 10, -4 },
{ 65737, 10, -4 },
{ 64565, 10, -4 },
{ 49519, 10, -4 },
{ 4556, 10, -3 },
{ 45591, 10, -4 },
{ 49602, 10, -4 },
{ 8, 10, 0 },
{ 8168, 10, -3 },
{ 84261, 10, -4 },
{ 80163, 10, -4 },
{ 78129, 10, -4 },
{ 7093, 10, -3 },
{ 54703, 10, -4 },
{ 46242, 10, -4 },
{ 48544, 10, -4 },
{ 80419, 10, -4 },
{ 84357, 10, -4 },
{ 48738, 10, -4 },
{ 4464, 10, -3 },
{ 83019, 10, -4 },
{ 54739, 10, -4 },
{ 46261, 10, -4 },
{ 48498, 10, -4 },
{ 44539, 10, -4 },
{ 48477, 10, -4 },
{ 74779, 10, -4 },
{ 65386, 10, -4 },
{ 4397, 10, -3 },
{ 64782, 10, -4 },
{ 33105, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 17904, 10, -4 },
{ -34132, 10, -4 },
{ 61914, 10, -4 },
{ -34132, 10, -4 },
{ 67232, 10, -4 },
{ -54132, 10, -4 },
{ -64132, 10, -4 },
{ -54132, 10, -4 },
{ 2287, 10, -3 },
{ 27837, 10, -4 },
{ 1287, 10, -3 },
{ 7837, 10, -4 },
{ -2579, 10, -4 },
{ 37563, 10, -4 },
{ 22804, 10, -4 },
{ 12804, 10, -4 },
{ 2957, 10, -3 },
{ 7837, 10, -4 },
{ 38632, 10, -4 },
{ -7822, 10, -4 },
{ 32803, 10, -4 },
{ -2579, 10, -4 },
{ -7822, 10, -4 },
{ 2455, 10, -4 },
{ 4498, 10, -3 },
{ -18671, 10, -4 },
{ -18671, 10, -4 },
{ -24132, 10, -4 },
{ 4288, 10, -3 },
{ 54497, 10, -4 },
{ 50298, 10, -4 },
{ -39132, 10, -4 },
{ 59815, 10, -4 },
{ -49132, 10, -4 },
{ -54132, 10, -4 },
{ -39132, 10, -4 },
{ -49132, 10, -4 },
{ -34132, 10, -4 },
{ 17205, 10, -4 },
{ 4716, 10, -4 },
{ 43357, 10, -4 },
{ 28621, 10, -4 },
{ 21703, 10, -4 },
{ 13857, 10, -4 },
{ 6969, 10, -4 },
{ 24575, 10, -4 },
{ 32698, 10, -4 },
{ 6847, 10, -4 },
{ 13698, 10, -4 },
{ 40572, 10, -4 },
{ 44692, 10, -4 },
{ 38185, 10, -4 },
{ 35883, 10, -4 },
{ 27422, 10, -4 },
{ -8391, 10, -4 },
{ -1447, 10, -4 },
{ -1961, 10, -4 },
{ -8812, 10, -4 },
{ 21024, 10, -4 },
{ 7812, 10, -4 },
{ 5575, 10, -4 },
{ -2903, 10, -4 },
{ -17539, 10, -4 },
{ -24483, 10, -4 },
{ -21729, 10, -4 },
{ -27222, 10, -4 },
{ 3698, 10, -3 },
{ 55799, 10, -4 },
{ 48996, 10, -4 },
{ -32932, 10, -4 },
{ -55332, 10, -4 },
{ -57232, 10, -4 },
{ -32932, 10, -4 },
{ -55332, 10, -4 },
{ -60332, 10, -4 },
{ -28763, 10, -4 },
{ -31032, 10, -4 },
{ -39501, 10, -4 },
{ -67232, 10, -4 },
{ -51032, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
3,
3,
9,
10,
11,
12,
13,
14,
25,
25,
28,
29,
31,
32,
34,
35,
36,
37
},
aid2 {
30,
33,
1,
21,
39,
16,
24,
25,
29,
30,
2,
31,
33,
2,
6,
7,
38,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 107, 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 8
},
{
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 4
},
{
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 3
},
{
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 '00000371F0783C000000000000000000000000000001800000003460
81020000000060C00000001A00000800000F54B08003020800000600880220D208000008002020
000808000000481914020021002250000580000FA183C0E0FC0F80000000000000008000060000
30000180000C000000'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 "5-[(3S,8R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2
R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,
9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(3S,8R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(
2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1,2,3,6,7,8,9,11,12,15
,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone"
},
{
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 "5-[(3S,8R,10R,13R,14S,1
7R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16
,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(3S,8R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2
R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,1
6,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(3S,8R,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4R,5R,
6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-14-oxidanyl-1,2,3,6,7,8,9,11,12
,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(3S,8R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2
R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,
9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8
-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-
15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21?,22+,24-,
25+,26+,27-,28-,29+,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MYEJFUXQJGHEQK-SEXHJYIHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "530.28796829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H42O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "530.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)
C=C6)C)C)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C
@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O"
},
{
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 { 126, 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 "530.28796829"
}
},
count {
heavy-atom 38,
atom-chiral 12,
atom-chiral-def 11,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}