PC-Compounds ::= {
{
id {
id cid 6325617
},
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
},
element {
o,
o,
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,
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,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
37,
37,
38,
38,
38,
39,
40,
40,
40
},
aid2 {
12,
65,
18,
67,
17,
68,
29,
34,
30,
32,
35,
34,
38,
35,
36,
77,
37,
81,
39,
82,
13,
14,
21,
15,
22,
41,
17,
19,
26,
16,
20,
42,
18,
25,
30,
20,
43,
23,
27,
24,
31,
44,
45,
46,
24,
47,
48,
23,
49,
50,
51,
52,
53,
54,
28,
55,
56,
57,
58,
59,
29,
60,
61,
29,
62,
63,
64,
66,
32,
33,
69,
70,
35,
71,
36,
72,
37,
73,
39,
74,
39,
40,
75,
76,
78,
79,
80
},
order {
single,
single,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 22,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 19,
bottom 17,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 16,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 25,
bottom 18,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 14,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 23,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 31,
bottom 24,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 28,
bottom 27,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 36,
bottom 7,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 9,
top 34,
bottom 37,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 10,
top 36,
bottom 39,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 7,
top 40,
bottom 39,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 11,
top 38,
bottom 37,
below 76,
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,
81,
82
},
conformers {
{
x {
{ 77662, 10, -4 },
{ 77901, 10, -4 },
{ 42983, 10, -4 },
{ 6001, 10, -3 },
{ 43961, 10, -4 },
{ 41621, 10, -4 },
{ 4269, 10, -3 },
{ 47972, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 68982, 10, -4 },
{ 69021, 10, -4 },
{ 60303, 10, -4 },
{ 6038, 10, -3 },
{ 6026, 10, -3 },
{ 51662, 10, -4 },
{ 6926, 10, -3 },
{ 62358, 10, -4 },
{ 51701, 10, -4 },
{ 76327, 10, -4 },
{ 7814, 10, -3 },
{ 78261, 10, -4 },
{ 72241, 10, -4 },
{ 50761, 10, -4 },
{ 51624, 10, -4 },
{ 69386, 10, -4 },
{ 50635, 10, -4 },
{ 6001, 10, -3 },
{ 50418, 10, -4 },
{ 5565, 10, -3 },
{ 45708, 10, -4 },
{ 57709, 10, -4 },
{ 5135, 10, -3 },
{ 49038, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 76333, 10, -4 },
{ 53002, 10, -4 },
{ 51638, 10, -4 },
{ 64565, 10, -4 },
{ 45591, 10, -4 },
{ 49602, 10, -4 },
{ 8, 10, 0 },
{ 8168, 10, -3 },
{ 84261, 10, -4 },
{ 80163, 10, -4 },
{ 80419, 10, -4 },
{ 84357, 10, -4 },
{ 78129, 10, -4 },
{ 7093, 10, -3 },
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{ 37625, 10, -4 },
{ 39815, 10, -4 },
{ 47009, 10, -4 },
{ 63367, 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 {
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{ 26541, 10, -4 },
{ -35361, 10, -4 },
{ -9669, 10, -4 },
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{ 21641, 10, -4 },
{ 11641, 10, -4 },
{ 26608, 10, -4 },
{ 6608, 10, -4 },
{ -3808, 10, -4 },
{ 21574, 10, -4 },
{ -9051, 10, -4 },
{ 36334, 10, -4 },
{ 11574, 10, -4 },
{ 2834, 10, -3 },
{ 6608, 10, -4 },
{ -3808, 10, -4 },
{ 37402, 10, -4 },
{ -9051, 10, -4 },
{ 31574, 10, -4 },
{ -199, 10, -2 },
{ -199, 10, -2 },
{ -25361, 10, -4 },
{ -2034, 10, -4 },
{ 43751, 10, -4 },
{ 42684, 10, -4 },
{ 53537, 10, -4 },
{ -40361, 10, -4 },
{ 58518, 10, -4 },
{ -50361, 10, -4 },
{ -55361, 10, -4 },
{ -40361, 10, -4 },
{ -50361, 10, -4 },
{ -35361, 10, -4 },
{ 15976, 10, -4 },
{ 2386, 10, -4 },
{ 27774, 10, -4 },
{ 42128, 10, -4 },
{ 12627, 10, -4 },
{ 574, 10, -3 },
{ 23346, 10, -4 },
{ 31468, 10, -4 },
{ 5617, 10, -4 },
{ 12468, 10, -4 },
{ -962, 10, -3 },
{ -2677, 10, -4 },
{ 39343, 10, -4 },
{ 43462, 10, -4 },
{ -319, 10, -3 },
{ -10041, 10, -4 },
{ 36955, 10, -4 },
{ 34653, 10, -4 },
{ 26193, 10, -4 },
{ -25712, 10, -4 },
{ -18769, 10, -4 },
{ -18769, 10, -4 },
{ -25712, 10, -4 },
{ -28451, 10, -4 },
{ 19795, 10, -4 },
{ 3801, 10, -4 },
{ -11005, 10, -4 },
{ 2342, 10, -3 },
{ 40756, 10, -4 },
{ 36623, 10, -4 },
{ 5607, 10, -3 },
{ -34161, 10, -4 },
{ -56561, 10, -4 },
{ -58461, 10, -4 },
{ -34161, 10, -4 },
{ -56561, 10, -4 },
{ -61561, 10, -4 },
{ -29992, 10, -4 },
{ -32261, 10, -4 },
{ -40731, 10, -4 },
{ -68461, 10, -4 },
{ -52261, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
19,
29,
34,
36,
37,
38,
39
},
aid2 {
1,
41,
26,
42,
30,
3,
2,
31,
4,
4,
9,
10,
40,
11
}
}
}
}
}
},
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 { 108, 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 11
},
{
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 6
},
{
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 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 "2021.10.14"
},
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,12R,13S,14S,17R)-5,12,14-trihydroxy-13-me
thyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-te
trahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[
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 "2021.10.14"
},
value sval "(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-me
thyl-17-(5-oxo-2H-furan-3-yl)-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2
-oxanyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanth
rene-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,12R
,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-
2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3
,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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,12R,13S,14S,17R)-5,12,14-trihydroxy-13-me
thyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxa
n-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthre
ne-10-carbaldehyde"
},
{
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,12R,13S,14S,17R)-13-methyl-3-[(2R,3R,4R,5
R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,12,14-tris(oxidanyl)-17-(5-
oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclo
penta[a]phenanthrene-10-carbaldehyde"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-17-(5
-keto-2H-furan-3-yl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-t
etrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta
[a]phenanthrene-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/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-
3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28
(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17+,18+
,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MFIXZHBJWSBQJA-KRRSKSLRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -18, 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 "566.27271215"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H42O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "566.6"
},
{
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(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=
O)OC6)C)O)C=O)O)O)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@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4
C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)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 "2021.10.14"
},
value fval { 183, 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 "566.27271215"
}
},
count {
heavy-atom 40,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}