PC-Compounds ::= {
{
id {
id cid 114749
},
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,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110
},
element {
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,
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,
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,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43
},
aid2 {
8,
12,
9,
13,
16,
67,
17,
68,
36,
106,
40,
44,
44,
9,
10,
45,
11,
46,
14,
47,
48,
15,
49,
50,
14,
16,
51,
15,
17,
52,
53,
54,
55,
56,
18,
57,
19,
58,
20,
59,
60,
21,
61,
62,
22,
63,
64,
23,
65,
66,
24,
69,
70,
25,
71,
72,
26,
73,
74,
27,
75,
76,
28,
77,
78,
29,
79,
80,
30,
81,
82,
32,
83,
84,
31,
85,
86,
33,
87,
88,
35,
89,
90,
34,
91,
92,
36,
93,
94,
38,
95,
96,
37,
97,
39,
98,
99,
41,
100,
101,
40,
42,
43,
102,
103,
104,
105,
44,
107,
108,
109,
110
},
order {
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 10,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 11,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 16,
bottom 14,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 17,
bottom 15,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 12,
bottom 18,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 13,
bottom 19,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 34,
bottom 37,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 43,
bottom 39,
below 102,
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110
},
conformers {
{
x {
{ 161466, 10, -4 },
{ 182157, 10, -4 },
{ 141786, 10, -4 },
{ 193967, 10, -4 },
{ 53803, 10, -4 },
{ 2, 10, 0 },
{ 24612, 10, -4 },
{ 169556, 10, -4 },
{ 179066, 10, -4 },
{ 166466, 10, -4 },
{ 187157, 10, -4 },
{ 153376, 10, -4 },
{ 192157, 10, -4 },
{ 156466, 10, -4 },
{ 195247, 10, -4 },
{ 143865, 10, -4 },
{ 198034, 10, -4 },
{ 136434, 10, -4 },
{ 20798, 10, -3 },
{ 126923, 10, -4 },
{ 213858, 10, -4 },
{ 119492, 10, -4 },
{ 223803, 10, -4 },
{ 109981, 10, -4 },
{ 229681, 10, -4 },
{ 10255, 10, -3 },
{ 239626, 10, -4 },
{ 93039, 10, -4 },
{ 245504, 10, -4 },
{ 85608, 10, -4 },
{ 76097, 10, -4 },
{ 255449, 10, -4 },
{ 68666, 10, -4 },
{ 59155, 10, -4 },
{ 261327, 10, -4 },
{ 51724, 10, -4 },
{ 42213, 10, -4 },
{ 271272, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 27715, 10, -3 },
{ 35827, 10, -4 },
{ 20933, 10, -4 },
{ 26691, 10, -4 },
{ 170886, 10, -4 },
{ 173056, 10, -4 },
{ 17253, 10, -3 },
{ 165818, 10, -4 },
{ 191305, 10, -4 },
{ 183008, 10, -4 },
{ 152046, 10, -4 },
{ 188298, 10, -4 },
{ 157114, 10, -4 },
{ 150401, 10, -4 },
{ 200911, 10, -4 },
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{ 201679, 10, -4 },
{ 141319, 10, -4 },
{ 133523, 10, -4 },
{ 213552, 10, -4 },
{ 206271, 10, -4 },
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{ 112892, 10, -4 },
{ 224108, 10, -4 },
{ 23139, 10, -3 },
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{ 9595, 10, -3 },
{ 239931, 10, -4 },
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{ 79008, 10, -4 },
{ 261021, 10, -4 },
{ 25374, 10, -3 },
{ 73551, 10, -4 },
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{ 54269, 10, -4 },
{ 62066, 10, -4 },
{ 255754, 10, -4 },
{ 263036, 10, -4 },
{ 5762, 10, -3 },
{ 37327, 10, -4 },
{ 45124, 10, -4 },
{ 276845, 10, -4 },
{ 269563, 10, -4 },
{ 18808, 10, -4 },
{ 272134, 10, -4 },
{ 280794, 10, -4 },
{ 282166, 10, -4 },
{ 59699, 10, -4 },
{ 41196, 10, -4 },
{ 15269, 10, -4 },
{ 18411, 10, -4 },
{ 26597, 10, -4 }
},
y {
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{ -9144, 10, -4 },
{ -9415, 10, -4 },
{ -2637, 10, -3 },
{ 34845, 10, -4 },
{ 35246, 10, -4 },
{ 52459, 10, -4 },
{ 3457, 10, -4 },
{ 366, 10, -4 },
{ 12967, 10, -4 },
{ 6244, 10, -4 },
{ 3457, 10, -4 },
{ -9144, 10, -4 },
{ 12967, 10, -4 },
{ 366, 10, -4 },
{ 366, 10, -4 },
{ -17234, 10, -4 },
{ 7058, 10, -4 },
{ -16189, 10, -4 },
{ 3968, 10, -4 },
{ -24279, 10, -4 },
{ 10659, 10, -4 },
{ -23234, 10, -4 },
{ 7569, 10, -4 },
{ -31324, 10, -4 },
{ 1426, 10, -3 },
{ -30279, 10, -4 },
{ 1117, 10, -3 },
{ -38369, 10, -4 },
{ 17861, 10, -4 },
{ 14771, 10, -4 },
{ -37324, 10, -4 },
{ 21462, 10, -4 },
{ 18372, 10, -4 },
{ -45414, 10, -4 },
{ 25064, 10, -4 },
{ 21973, 10, -4 },
{ -44368, 10, -4 },
{ 28665, 10, -4 },
{ 26586, 10, -4 },
{ -52459, 10, -4 },
{ 3861, 10, -3 },
{ 1745, 10, -3 },
{ 42677, 10, -4 },
{ -4939, 10, -4 },
{ -5644, 10, -4 },
{ 14256, 10, -4 },
{ 19133, 10, -4 },
{ 10852, 10, -4 },
{ 10852, 10, -4 },
{ -4939, 10, -4 },
{ -16718, 10, -4 },
{ 19133, 10, -4 },
{ 14256, 10, -4 },
{ -2155, 10, -4 },
{ 5736, 10, -4 },
{ -1549, 10, -4 },
{ -2225, 10, -3 },
{ 10875, 10, -4 },
{ 12532, 10, -4 },
{ -13471, 10, -4 },
{ -10229, 10, -4 },
{ 151, 10, -4 },
{ -1507, 10, -4 },
{ -26997, 10, -4 },
{ -30239, 10, -4 },
{ -11331, 10, -4 },
{ -31386, 10, -4 },
{ 14476, 10, -4 },
{ 16133, 10, -4 },
{ -20516, 10, -4 },
{ -17274, 10, -4 },
{ 3752, 10, -4 },
{ 2094, 10, -4 },
{ -34042, 10, -4 },
{ -37284, 10, -4 },
{ 18077, 10, -4 },
{ 19734, 10, -4 },
{ -27561, 10, -4 },
{ -24319, 10, -4 },
{ 7353, 10, -4 },
{ 5696, 10, -4 },
{ -41087, 10, -4 },
{ -44329, 10, -4 },
{ 21678, 10, -4 },
{ 23335, 10, -4 },
{ 10954, 10, -4 },
{ 9297, 10, -4 },
{ -34606, 10, -4 },
{ -31364, 10, -4 },
{ 25279, 10, -4 },
{ 26937, 10, -4 },
{ 14555, 10, -4 },
{ 12898, 10, -4 },
{ -48132, 10, -4 },
{ -51374, 10, -4 },
{ 26979, 10, -4 },
{ 18156, 10, -4 },
{ 16499, 10, -4 },
{ -41651, 10, -4 },
{ -38409, 10, -4 },
{ 26261, 10, -4 },
{ -56103, 10, -4 },
{ -57475, 10, -4 },
{ -48814, 10, -4 },
{ 36761, 10, -4 },
{ 4171, 10, -3 },
{ 19972, 10, -4 },
{ 11786, 10, -4 },
{ 14928, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
8,
9,
12,
13,
16,
17,
36,
40
},
aid2 {
45,
46,
51,
52,
3,
4,
5,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 801, 10, 0 }
},
{
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 7
},
{
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 3
},
{
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 25
},
{
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 '00000371F07C38000000000000000000000000000001224400000000
00000000000000000000001A00000800000C14A08002020800000600880220D208000000002000
0000080000004801140200210002500004C0000B2103C0E0AC0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[
(1R)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-me
thyl-2H-furan-5-one"
},
{
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 "(2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[
(1R)-1-hydroxyundecyl]-2-oxolanyl]-2-oxolanyl]tridecyl]-2-methyl-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(
2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]
oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[
(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[(2S,13R)-2,13-bis(oxidanyl)-13-[(2R,5R)-5-[(2R,5R)
-5-[(1R)-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan
-5-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[
(1R)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-me
thyl-2H-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-
35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)26-29-27-37
(41)42-28(29)2/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,3
6+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DMYJUNWBFMBKKB-WGCJABNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 92, 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 "622.48085444"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C37H66O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(=O)OC3C
)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 "CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H]
(CCCCCCCCCC[C@@H](CC3=CC(=O)O[C@H]3C)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 { 105, 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 "622.48085444"
}
},
count {
heavy-atom 44,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}