PC-Compounds ::= {
{
id {
id cid 16403454
},
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
},
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,
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
}
},
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,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
10,
67,
15,
69,
27,
32,
28,
30,
33,
32,
37,
33,
35,
38,
36,
38,
11,
12,
19,
13,
20,
42,
16,
17,
25,
14,
18,
43,
15,
23,
28,
21,
24,
22,
29,
44,
18,
45,
46,
47,
48,
22,
49,
50,
21,
51,
52,
53,
54,
55,
56,
26,
57,
58,
27,
59,
60,
61,
62,
63,
27,
64,
65,
66,
68,
30,
31,
70,
71,
33,
72,
34,
73,
35,
74,
75,
36,
76,
37,
77,
39,
78,
40,
41,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
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,
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 42,
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 43,
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 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 24,
bottom 26,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 34,
bottom 6,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 34,
bottom 36,
below 76,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 9,
top 35,
bottom 37,
below 77,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 36,
bottom 39,
below 78,
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
},
conformers {
{
x {
{ 123284, 10, -4 },
{ 96706, 10, -4 },
{ 69353, 10, -4 },
{ 83681, 10, -4 },
{ 135881, 10, -4 },
{ 60751, 10, -4 },
{ 153486, 10, -4 },
{ 33918, 10, -4 },
{ 3398, 10, -3 },
{ 123284, 10, -4 },
{ 114624, 10, -4 },
{ 123284, 10, -4 },
{ 105963, 10, -4 },
{ 96863, 10, -4 },
{ 96783, 10, -4 },
{ 132746, 10, -4 },
{ 114624, 10, -4 },
{ 105963, 10, -4 },
{ 132746, 10, -4 },
{ 114784, 10, -4 },
{ 105804, 10, -4 },
{ 138582, 10, -4 },
{ 87595, 10, -4 },
{ 87429, 10, -4 },
{ 123284, 10, -4 },
{ 78116, 10, -4 },
{ 78032, 10, -4 },
{ 93516, 10, -4 },
{ 135853, 10, -4 },
{ 129989, 10, -4 },
{ 145369, 10, -4 },
{ 60712, 10, -4 },
{ 145386, 10, -4 },
{ 52033, 10, -4 },
{ 43392, 10, -4 },
{ 4343, 10, -3 },
{ 5211, 10, -3 },
{ 28113, 10, -4 },
{ 52148, 10, -4 },
{ 2, 10, 0 },
{ 20045, 10, -4 },
{ 122017, 10, -4 },
{ 113325, 10, -4 },
{ 138871, 10, -4 },
{ 118609, 10, -4 },
{ 110638, 10, -4 },
{ 103843, 10, -4 },
{ 99858, 10, -4 },
{ 130236, 10, -4 },
{ 13812, 10, -3 },
{ 116964, 10, -4 },
{ 120876, 10, -4 },
{ 101831, 10, -4 },
{ 109813, 10, -4 },
{ 143191, 10, -4 },
{ 143191, 10, -4 },
{ 91677, 10, -4 },
{ 83696, 10, -4 },
{ 83456, 10, -4 },
{ 91438, 10, -4 },
{ 129484, 10, -4 },
{ 123284, 10, -4 },
{ 117084, 10, -4 },
{ 76071, 10, -4 },
{ 72, 10, -1 },
{ 7802, 10, -3 },
{ 128653, 10, -4 },
{ 97537, 10, -4 },
{ 102051, 10, -4 },
{ 125388, 10, -4 },
{ 125374, 10, -4 },
{ 150378, 10, -4 },
{ 60688, 10, -4 },
{ 48029, 10, -4 },
{ 56, 10, -1 },
{ 42712, 10, -4 },
{ 42798, 10, -4 },
{ 57491, 10, -4 },
{ 58348, 10, -4 },
{ 52172, 10, -4 },
{ 45948, 10, -4 },
{ 16375, 10, -4 },
{ 1497, 10, -3 },
{ 23625, 10, -4 },
{ 23709, 10, -4 },
{ 15044, 10, -4 },
{ 16382, 10, -4 }
},
y {
{ -16432, 10, -4 },
{ -31916, 10, -4 },
{ -26956, 10, -4 },
{ -265, 10, -4 },
{ 323, 10, -2 },
{ -11922, 10, -4 },
{ 35058, 10, -4 },
{ -24866, 10, -4 },
{ -8772, 10, -4 },
{ -6432, 10, -4 },
{ -11432, 10, -4 },
{ 3568, 10, -4 },
{ -6432, 10, -4 },
{ -11501, 10, -4 },
{ -21917, 10, -4 },
{ 6615, 10, -4 },
{ 8568, 10, -4 },
{ 3568, 10, -4 },
{ -948, 10, -3 },
{ -21847, 10, -4 },
{ -27125, 10, -4 },
{ -1432, 10, -4 },
{ -586, 10, -3 },
{ -27414, 10, -4 },
{ 13568, 10, -4 },
{ -11139, 10, -4 },
{ -21989, 10, -4 },
{ -2078, 10, -4 },
{ 1612, 10, -3 },
{ 24221, 10, -4 },
{ 19194, 10, -4 },
{ -21922, 10, -4 },
{ 29194, 10, -4 },
{ -26889, 10, -4 },
{ -21856, 10, -4 },
{ -11856, 10, -4 },
{ -6889, 10, -4 },
{ -16797, 10, -4 },
{ 3111, 10, -4 },
{ -22643, 10, -4 },
{ -10888, 10, -4 },
{ -15625, 10, -4 },
{ -2182, 10, -4 },
{ 7577, 10, -4 },
{ 13317, 10, -4 },
{ 13317, 10, -4 },
{ 9394, 10, -4 },
{ 2491, 10, -4 },
{ -15149, 10, -4 },
{ -12572, 10, -4 },
{ -27651, 10, -4 },
{ -20692, 10, -4 },
{ -31885, 10, -4 },
{ -31854, 10, -4 },
{ -558, 10, -3 },
{ 2715, 10, -4 },
{ -1193, 10, -4 },
{ -104, 10, -3 },
{ -32174, 10, -4 },
{ -32143, 10, -4 },
{ 13568, 10, -4 },
{ 19768, 10, -4 },
{ 13568, 10, -4 },
{ -5287, 10, -4 },
{ -12153, 10, -4 },
{ -28189, 10, -4 },
{ -19532, 10, -4 },
{ 2641, 10, -4 },
{ -35058, 10, -4 },
{ 28377, 10, -4 },
{ 2008, 10, -3 },
{ 15541, 10, -4 },
{ -28122, 10, -4 },
{ -31623, 10, -4 },
{ -31654, 10, -4 },
{ -28018, 10, -4 },
{ -5688, 10, -4 },
{ -381, 10, -3 },
{ 3087, 10, -4 },
{ 9311, 10, -4 },
{ 3135, 10, -4 },
{ -17613, 10, -4 },
{ -26268, 10, -4 },
{ -27673, 10, -4 },
{ -5886, 10, -4 },
{ -7224, 10, -4 },
{ -15889, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wavy,
wedge-up,
wavy,
wavy,
wedge-up
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
27,
32,
35,
36,
37
},
aid2 {
1,
42,
25,
43,
28,
2,
29,
3,
3,
34,
9,
39
}
}
}
}
}
},
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 { 114, 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 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 4
},
{
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 '00000371F07C3C000000000000000000000000000001A20400003460
C1000000000068C00000001A00000800000F54B08003020800000600880228D288000000002000
0000080100004811041600210022500005A0000E2103C8ECFCCF8000000000000000C000061000
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 "(5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-
oxo-2H-furan-3-yl)-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]di
oxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclop
enta[a]phenanthrene-10-carbaldehyde"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-
oxo-2H-furan-3-yl)-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]di
oxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclop
enta[a]phenanthrene-10-carboxaldehyde"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8R,9S,10S,13R,14
S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[
[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3a
H-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahy
dro-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 "2021.05.07"
},
value sval "(5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-
oxo-2H-furan-3-yl)-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]di
oxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclop
enta[a]phenanthrene-10-carbaldehyde"
},
{
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 "(5S,8R,9S,10S,13R,14S,17R)-13-methyl-5,14-bis(oxidanyl)-17
-(5-oxidanylidene-2H-furan-3-yl)-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahyd
ro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecah
ydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde"
},
{
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 "(5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-17-(5-keto-2H-fu
ran-3-yl)-13-methyl-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]d
ioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclo
penta[a]phenanthrene-10-carbaldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H46O9/c1-18-27-24(40-28(2,3)41-27)14-26(38-18)
39-20-5-10-30(17-33)22-6-9-29(4)21(19-13-25(34)37-16-19)8-12-32(29,36)23(22)7-
11-31(30,35)15-20/h13,17-18,20-24,26-27,35-36H,5-12,14-16H2,1-4H3/t18-,20?,21-
,22+,23-,24?,26+,27?,29-,30+,31+,32+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FDZGGUZEWBKPAY-BWSRQWESSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "574.31418304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H46O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "574.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)
OC7)C)C=O)OC(O2)(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 "C[C@@H]1C2C(C[C@@H](O1)OC3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC
[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)(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 { 121, 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 "574.31418304"
}
},
count {
heavy-atom 41,
atom-chiral 12,
atom-chiral-def 9,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}