PC-Compounds ::= {
{
id {
id cid 70675841
},
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 {
s,
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,
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,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
29,
29,
29,
30,
30,
30,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
12,
13,
14,
41,
19,
24,
20,
28,
24,
31,
25,
32,
22,
51,
23,
52,
27,
37,
28,
31,
32,
78,
79,
80,
38,
39,
40,
18,
19,
20,
23,
21,
24,
27,
22,
28,
26,
42,
26,
29,
43,
25,
30,
25,
44,
45,
46,
47,
48,
31,
49,
33,
34,
35,
32,
36,
50,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
38,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
order {
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 20,
bottom 19,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 24,
bottom 21,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 22,
bottom 17,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 17,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 26,
bottom 29,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 19,
bottom 25,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 25,
bottom 17,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 18,
bottom 4,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 23,
bottom 22,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 31,
bottom 18,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 22,
top 32,
bottom 36,
below 50,
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
},
conformers {
{
x {
{ 74602, 10, -4 },
{ 74162, 10, -4 },
{ 5725, 10, -3 },
{ 92063, 10, -4 },
{ 43307, 10, -4 },
{ 59351, 10, -4 },
{ 61208, 10, -4 },
{ 87115, 10, -4 },
{ 4829, 10, -3 },
{ 104632, 10, -4 },
{ 30739, 10, -4 },
{ 83262, 10, -4 },
{ 69602, 10, -4 },
{ 79602, 10, -4 },
{ 5369, 10, -4 },
{ 104436, 10, -4 },
{ 69214, 10, -4 },
{ 7911, 10, -3 },
{ 66156, 10, -4 },
{ 66156, 10, -4 },
{ 82168, 10, -4 },
{ 56261, 10, -4 },
{ 61208, 10, -4 },
{ 82168, 10, -4 },
{ 53203, 10, -4 },
{ 74162, 10, -4 },
{ 87115, 10, -4 },
{ 5725, 10, -3 },
{ 91678, 10, -4 },
{ 48255, 10, -4 },
{ 95121, 10, -4 },
{ 40249, 10, -4 },
{ 101189, 10, -4 },
{ 88588, 10, -4 },
{ 100159, 10, -4 },
{ 48255, 10, -4 },
{ 95776, 10, -4 },
{ 95776, 10, -4 },
{ 104436, 10, -4 },
{ 113096, 10, -4 },
{ 65942, 10, -4 },
{ 63553, 10, -4 },
{ 83497, 10, -4 },
{ 55684, 10, -4 },
{ 84794, 10, -4 },
{ 50576, 10, -4 },
{ 70013, 10, -4 },
{ 7831, 10, -3 },
{ 9264, 10, -3 },
{ 53779, 10, -4 },
{ 65415, 10, -4 },
{ 55839, 10, -4 },
{ 99273, 10, -4 },
{ 107085, 10, -4 },
{ 103105, 10, -4 },
{ 82691, 10, -4 },
{ 86672, 10, -4 },
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{ 103444, 10, -4 },
{ 105416, 10, -4 },
{ 96873, 10, -4 },
{ 54455, 10, -4 },
{ 48255, 10, -4 },
{ 42055, 10, -4 },
{ 101881, 10, -4 },
{ 97896, 10, -4 },
{ 8967, 10, -3 },
{ 93655, 10, -4 },
{ 98236, 10, -4 },
{ 104436, 10, -4 },
{ 110636, 10, -4 },
{ 116196, 10, -4 },
{ 118465, 10, -4 },
{ 109996, 10, -4 },
{ 62842, 10, -4 },
{ 60572, 10, -4 },
{ 69042, 10, -4 },
{ 88632, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 10369, 10, -4 },
{ 106274, 10, -4 },
{ 81583, 10, -4 },
{ 100457, 10, -4 },
{ 91046, 10, -4 },
{ 109968, 10, -4 },
{ 7523, 10, -3 },
{ 7523, 10, -3 },
{ 98118, 10, -4 },
{ 87956, 10, -4 },
{ 103547, 10, -4 },
{ 15369, 10, -4 },
{ 1903, 10, -3 },
{ 1709, 10, -4 },
{ 58737, 10, -4 },
{ 5523, 10, -3 },
{ 91046, 10, -4 },
{ 91046, 10, -4 },
{ 100457, 10, -4 },
{ 81635, 10, -4 },
{ 81635, 10, -4 },
{ 100457, 10, -4 },
{ 8523, 10, -3 },
{ 100457, 10, -4 },
{ 91046, 10, -4 },
{ 75818, 10, -4 },
{ 8523, 10, -3 },
{ 93678, 10, -4 },
{ 78545, 10, -4 },
{ 106274, 10, -4 },
{ 91046, 10, -4 },
{ 100457, 10, -4 },
{ 75454, 10, -4 },
{ 69034, 10, -4 },
{ 83844, 10, -4 },
{ 116274, 10, -4 },
{ 7023, 10, -3 },
{ 6023, 10, -3 },
{ 4523, 10, -3 },
{ 6023, 10, -3 },
{ 5369, 10, -4 },
{ 73543, 10, -4 },
{ 73239, 10, -4 },
{ 82415, 10, -4 },
{ 108541, 10, -4 },
{ 82962, 10, -4 },
{ 71211, 10, -4 },
{ 71211, 10, -4 },
{ 82415, 10, -4 },
{ 109089, 10, -4 },
{ 111257, 10, -4 },
{ 7213, 10, -3 },
{ 69558, 10, -4 },
{ 73538, 10, -4 },
{ 81351, 10, -4 },
{ 7095, 10, -3 },
{ 63138, 10, -4 },
{ 67118, 10, -4 },
{ 78586, 10, -4 },
{ 87129, 10, -4 },
{ 89102, 10, -4 },
{ 116274, 10, -4 },
{ 122474, 10, -4 },
{ 116274, 10, -4 },
{ 69153, 10, -4 },
{ 76056, 10, -4 },
{ 61306, 10, -4 },
{ 54403, 10, -4 },
{ 4523, 10, -3 },
{ 3903, 10, -3 },
{ 4523, 10, -3 },
{ 5486, 10, -3 },
{ 6333, 10, -3 },
{ 65599, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 12269, 10, -4 },
{ 61837, 10, -4 },
{ 61837, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
17,
18,
19,
20,
21,
22,
23,
24,
25,
27,
30
},
aid2 {
23,
21,
2,
42,
43,
6,
7,
45,
46,
8,
36
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 112, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07A3C004000000000000000000000000001A34489100000
00000000122400000000001E04000800000F54F180078208030006820800009008720000000000
00000001480000131016000004234000052000170001CAEEFCCF80000000000000000000000000
00000184000C200000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2
-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[
8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic
acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2
-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[
8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic
acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R,6R,7S,8S,10R<
/I>,11R,12R,13S,16S,17R)-8-tert-buty
l-6-[2-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexa
cyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2
-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[
8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic
acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2
-(dimethylamino)ethoxy]-16-methyl-12,17-bis(oxidanyl)-2,4,14,19-tetraoxahexacy
clo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic
acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2
-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[
8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;mesylic acid;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H33NO10.CH4O3S.H2O/c1-10-16(27)33-14-13(26)22-
12-9-11(20(2,3)4)21(22)15(31-8-7-25(5)6)17(28)34-19(21)35-24(22,18(29)32-12)23
(10,14)30;1-5(2,3)4;/h10-15,19,26,30H,7-9H2,1-6H3;1H3,(H,2,3,4);1H2/t10-,11+,1
2-,13+,14+,15+,19+,21+,22+,23-,24-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WGPQOIFLBAYNDE-ILZBEBSESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "609.20912609"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H39NO14S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "609.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC
6O4)OCCN(C)C)O.CS(=O)(=O)O.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2
O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)OCCN(C)C)O.CS(=O)(=O)O.O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 205, 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 "609.20912609"
}
},
count {
heavy-atom 41,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}