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tetrahedral {
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planar {
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planar {
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},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
19,
20,
20,
22,
25,
27,
29,
30,
152,
152,
153,
154,
155,
156
},
aid2 {
21,
28,
22,
25,
27,
31,
30,
36,
31,
153,
154,
155,
156,
157,
157
}
}
}
}
}
},
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 { 288, 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 12
},
{
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 6
},
{
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 74
},
{
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 '00000371F07C3C000000000000000000000000000000000000003460
81000000000000914000001A00000800000F44A09802320E80000600880220D208000208002420
000888010608C80C373686351A827960A5E01108B987C8C8F08FC1000300001800008200060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-he
xaenoic
acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hex
aene;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;methyl
2-hydroxybenzoate;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic
acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol"
},
{
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 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen
yl)-1-nona-2,4,6,8-tetraenol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-he
xaenoic acid;(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic
acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hex
aene;2-hydroxybenzoic acid methyl ester;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic
acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydr
o-2H-1-benzopyran-6-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(
2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,
10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic
acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethylt
etracosa-2,6,10,14,18,22-hexaene;(5Z,8Z,11Z,14Z,17
Z)-icosa-5,8,11,14,17-pentaenoic acid;methyl
2-hydroxybenzoate;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic
acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethy
ltridecyl]-3,4-dihydrochromen-6-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-he
xaenoic
acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hex
aene;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;methyl
2-hydroxybenzoate;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic
acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydr
ochromen-6-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-he
xaenoic
acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hex
aene;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;methyl
2-oxidanylbenzoate;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic
acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydr
ochromen-6-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-he
xaenoic acid;(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic
acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hex
aene;2-hydroxybenzoic acid methyl ester;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic
acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H50.C29H50O2.C22H32O2.C20H30O2.C20H30O.C18H30O
2.C8H8O3/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-
12-16-26(3)4;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(
30)23(5)24(6)28(26)31-29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21
-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-16(8-6-9-
17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14
-15-16-17-18(19)20;1-11-8(10)6-4-2-3-5-7(6)9/h15-18,23-24H,9-14,19-22H2,1-8H3;
20-22,30H,9-19H2,1-8H3;3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,
1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6,8-
9,11-13,21H,7,10,14-15H2,1-5H3;6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);
2-5,9H,1H3/b27-17+,28-18+,29-23+,30-24+;;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;
4-3-,7-6-,10-9-,13-12-,16-15-;9-6+,12-11+,16-8+,17-13+;7-6-,10-9-,13-12-;/t;21
-,22-,29-;;;;;/m.1...../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CSHMROJGFSQHDS-YCLFUZEGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2188.74208760"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C147H230O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2189.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CCC=CCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=C
(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.CC(=CCCC(=CCCC(=CCCC=C(C)CCC
=C(C)CCC=C(C)C)C)C)C.COC(=O)C1=CC=CC=C1O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\
C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC1=C(C(CCC1)(C)
C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=C(C2=C(C(=C1O)C)CC[C@](O2)(CCC[C@@H](CCC[C@@
H](CCCC(C)C)C)C)C)C.CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C
)C.COC(=O)C1=CC=CC=C1O"
},
{
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 { 208, 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 "2187.73873277"
}
},
count {
heavy-atom 159,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 22,
bond-chiral-def 22,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 7,
tautomers -1
}
}
}