PC-Compounds ::= {
{
id {
id cid 441853
},
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
},
element {
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,
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,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
10,
65,
15,
67,
27,
32,
28,
30,
33,
32,
36,
33,
35,
39,
37,
80,
11,
12,
19,
13,
20,
40,
16,
17,
25,
14,
18,
41,
15,
23,
28,
21,
24,
22,
29,
42,
18,
43,
44,
45,
46,
22,
47,
48,
21,
49,
50,
51,
52,
53,
54,
26,
55,
56,
27,
57,
58,
59,
60,
61,
27,
62,
63,
64,
66,
30,
31,
68,
69,
33,
70,
34,
71,
35,
72,
73,
37,
74,
37,
38,
75,
76,
77,
78,
79,
81,
82,
83
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 16,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 14,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 23,
bottom 15,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 21,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 29,
bottom 22,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 26,
bottom 24,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 34,
bottom 6,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 34,
bottom 37,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 6,
top 37,
bottom 38,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 9,
top 35,
bottom 36,
below 76,
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
},
conformers {
{
x {
{ 1139, 10, -2 },
{ 87382, 10, -4 },
{ 6001, 10, -3 },
{ 74236, 10, -4 },
{ 135826, 10, -4 },
{ 4269, 10, -3 },
{ 123199, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 113862, 10, -4 },
{ 105221, 10, -4 },
{ 113823, 10, -4 },
{ 96541, 10, -4 },
{ 87461, 10, -4 },
{ 87421, 10, -4 },
{ 123274, 10, -4 },
{ 105144, 10, -4 },
{ 96503, 10, -4 },
{ 123336, 10, -4 },
{ 105422, 10, -4 },
{ 96462, 10, -4 },
{ 129141, 10, -4 },
{ 78171, 10, -4 },
{ 78088, 10, -4 },
{ 113785, 10, -4 },
{ 68712, 10, -4 },
{ 68671, 10, -4 },
{ 84077, 10, -4 },
{ 126344, 10, -4 },
{ 135847, 10, -4 },
{ 120448, 10, -4 },
{ 5135, 10, -3 },
{ 126309, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 112631, 10, -4 },
{ 89197, 10, -4 },
{ 129395, 10, -4 },
{ 10114, 10, -3 },
{ 109111, 10, -4 },
{ 90401, 10, -4 },
{ 9436, 10, -3 },
{ 128721, 10, -4 },
{ 120847, 10, -4 },
{ 111509, 10, -4 },
{ 107624, 10, -4 },
{ 100489, 10, -4 },
{ 92507, 10, -4 },
{ 133733, 10, -4 },
{ 133765, 10, -4 },
{ 74253, 10, -4 },
{ 82235, 10, -4 },
{ 82116, 10, -4 },
{ 74133, 10, -4 },
{ 107585, 10, -4 },
{ 113761, 10, -4 },
{ 119985, 10, -4 },
{ 626, 10, -2 },
{ 66644, 10, -4 },
{ 68683, 10, -4 },
{ 119282, 10, -4 },
{ 8808, 10, -3 },
{ 9274, 10, -3 },
{ 142012, 10, -4 },
{ 137149, 10, -4 },
{ 114248, 10, -4 },
{ 5135, 10, -3 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 3093, 10, -3 },
{ 2866, 10, -3 },
{ 3713, 10, -3 }
},
y {
{ 19789, 10, -4 },
{ 35375, 10, -4 },
{ 3052, 10, -3 },
{ 3775, 10, -4 },
{ -25922, 10, -4 },
{ 3052, 10, -3 },
{ -38496, 10, -4 },
{ 52, 10, -3 },
{ 1052, 10, -3 },
{ 9789, 10, -4 },
{ 14822, 10, -4 },
{ -211, 10, -4 },
{ 9856, 10, -4 },
{ 14959, 10, -4 },
{ 25376, 10, -4 },
{ -3295, 10, -4 },
{ -5178, 10, -4 },
{ -144, 10, -4 },
{ 128, 10, -2 },
{ 25237, 10, -4 },
{ 30549, 10, -4 },
{ 473, 10, -3 },
{ 9354, 10, -4 },
{ 30909, 10, -4 },
{ -10211, 10, -4 },
{ 1467, 10, -3 },
{ 2552, 10, -3 },
{ 5549, 10, -4 },
{ -12812, 10, -4 },
{ -15922, 10, -4 },
{ -2089, 10, -3 },
{ 2552, 10, -3 },
{ -28992, 10, -4 },
{ 1552, 10, -3 },
{ 1052, 10, -3 },
{ 2552, 10, -3 },
{ 1552, 10, -3 },
{ 3052, 10, -3 },
{ -448, 10, -3 },
{ 18987, 10, -4 },
{ 5577, 10, -4 },
{ -428, 10, -3 },
{ -9912, 10, -4 },
{ -9942, 10, -4 },
{ 956, 10, -4 },
{ -5962, 10, -4 },
{ 15871, 10, -4 },
{ 18478, 10, -4 },
{ 24058, 10, -4 },
{ 31032, 10, -4 },
{ 35262, 10, -4 },
{ 35324, 10, -4 },
{ 565, 10, -4 },
{ 886, 10, -3 },
{ 4549, 10, -4 },
{ 4672, 10, -4 },
{ 35622, 10, -4 },
{ 35684, 10, -4 },
{ -10187, 10, -4 },
{ -16411, 10, -4 },
{ -10235, 10, -4 },
{ 15708, 10, -4 },
{ 8825, 10, -4 },
{ 3172, 10, -3 },
{ 22868, 10, -4 },
{ 815, 10, -4 },
{ 38496, 10, -4 },
{ -16583, 10, -4 },
{ -986, 10, -3 },
{ -20876, 10, -4 },
{ 3172, 10, -3 },
{ 9694, 10, -4 },
{ 16597, 10, -4 },
{ 742, 10, -3 },
{ 3172, 10, -3 },
{ 932, 10, -3 },
{ 35889, 10, -4 },
{ 3362, 10, -3 },
{ 25151, 10, -4 },
{ 1362, 10, -3 },
{ 889, 10, -4 },
{ -758, 10, -3 },
{ -9849, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
27,
32,
35,
36,
37
},
aid2 {
1,
40,
25,
41,
28,
2,
29,
3,
3,
8,
38,
9
}
}
}
}
}
},
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 { 103, 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 "2021.10.14"
},
value ival 9
},
{
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 5
},
{
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 '00000371F0783C000000000000000000000000000001820000003460
C1000000000060C00000001A00000800000F54B08003020800000600880228D288000000002000
0000080100004811141600210022500005A0000F2103C8ECFCCF8000000000000000C000061000
30000180000C000000'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 "(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,
6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-
2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenan
threne-10-carbaldehyde"
},
{
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 "(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R
,6R)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-13-methyl-17-(5-oxo-2H-furan-3
-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-
carboxaldehyde"
},
{
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 "(3S,5S,8R,9S,10S,13R
,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6
R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H<
/I>-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[
a]phenanthrene-10-carbaldehyde"
},
{
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 "(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,
6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-y
l)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-ca
rbaldehyde"
},
{
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 "(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5R,6R)-4-methoxy-6
-methyl-5-oxidanyl-oxan-2-yl]oxy-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylid
ene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]ph
enanthrene-10-carbaldehyde"
},
{
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 "(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,
6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-17-(5-keto-2H-furan-
3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phena
nthrene-10-carbaldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-
9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,
34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,
23+,25+,26-,27-,28+,29+,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XQCGNURMLWFQJR-ZNDDOCHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 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 "548.29853298"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H44O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "548.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)
OC6)C)C=O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@
@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 132, 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 "548.29853298"
}
},
count {
heavy-atom 39,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}