bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)

C198H354O45 — CID 157245634

IUPACbis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)
SMILESCCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCCC(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCCC(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCCC(=O)O
InChIInChI=1S/4C23H42O5.2C22H38O5.2C21H38O5.C20H34O5/c2*1-5-6-7-8-9-10-11-12-13-16-23(4,28)18-15-20(25)19(24)14-17-22(2,3)21(26)27;2*1-5-6-7-8-9-10-11-12-13-14-15-17-23(4,28)20(25)19(24)16-18-22(2,3)21(26)27;2*1-4-5-6-7-8-9-10-11-12-13-18(23)14-15-19(24)20(25)16-17-22(2,3)21(26)27;1-3-4-5-6-7-8-9-10-11-16-21(2,26)17-15-19(23)18(22)13-12-14-20(24)25;1-3-4-5-6-7-8-9-10-11-12-13-17-21(2,26)20(25)18(22)15-14-16-19(23)24;1-2-3-4-5-6-7-8-9-10-12-17(21)15-16-19(23)18(22)13-11-14-20(24)25/h2*12-13,15,18-20,24-25,28H,5-11,14,16-17H2,1-4H3,(H,26,27);2*12-13,15,17,19-20,24-25,28H,5-11,14,16,18H2,1-4H3,(H,26,27);2*11-12,14-15,19-20,24-25H,4-10,13,16-17H2,1-3H3,(H,26,27);10-11,15,17-19,22-23,26H,3-9,12-14,16H2,1-2H3,(H,24,25);10-11,13,17-18,20,22,25-26H,3-9,12,14-16H2,1-2H3,(H,23,24);9-10,15-16,18-19,22-23H,2-8,11-14H2,1H3,(H,24,25)/b2*13-12-,18-15+;2*13-12-,17-15-;2*12-11-,15-14+;11-10-,17-15+;11-10-,17-13-;10-9-,16-15+
InChIKeyAVSMVMOMXRXVSL-ACDCOXIKSA-N
MW3454.96 g/mol
LogP38.98
Rot. Bonds144

About bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)

bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid) (PubChem CID 157245634) has the molecular formula C198H354O45 and a molecular weight of 3454.96 g/mol. Its IUPAC name is bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid).

Molecular Properties

Compound Namebis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)
PubChem CID157245634
Molecular FormulaC198H354O45
Molecular Weight3454.96 g/mol
Exact Mass3452.54
IUPAC Namebis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)
SMILESCCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCCC(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCCC(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCCC(=O)O
InChIInChI=1S/4C23H42O5.2C22H38O5.2C21H38O5.C20H34O5/c2*1-5-6-7-8-9-10-11-12-13-16-23(4,28)18-15-20(25)19(24)14-17-22(2,3)21(26)27;2*1-5-6-7-8-9-10-11-12-13-14-15-17-23(4,28)20(25)19(24)16-18-22(2,3)21(26)27;2*1-4-5-6-7-8-9-10-11-12-13-18(23)14-15-19(24)20(25)16-17-22(2,3)21(26)27;1-3-4-5-6-7-8-9-10-11-16-21(2,26)17-15-19(23)18(22)13-12-14-20(24)25;1-3-4-5-6-7-8-9-10-11-12-13-17-21(2,26)20(25)18(22)15-14-16-19(23)24;1-2-3-4-5-6-7-8-9-10-12-17(21)15-16-19(23)18(22)13-11-14-20(24)25/h2*12-13,15,18-20,24-25,28H,5-11,14,16-17H2,1-4H3,(H,26,27);2*12-13,15,17,19-20,24-25,28H,5-11,14,16,18H2,1-4H3,(H,26,27);2*11-12,14-15,19-20,24-25H,4-10,13,16-17H2,1-3H3,(H,26,27);10-11,15,17-19,22-23,26H,3-9,12-14,16H2,1-2H3,(H,24,25);10-11,13,17-18,20,22,25-26H,3-9,12,14-16H2,1-2H3,(H,23,24);9-10,15-16,18-19,22-23H,2-8,11-14H2,1H3,(H,24,25)/b2*13-12-,18-15+;2*13-12-,17-15-;2*12-11-,15-14+;11-10-,17-15+;11-10-,17-13-;10-9-,16-15+
InChIKeyAVSMVMOMXRXVSL-ACDCOXIKSA-N
XLogP38.98
TPSA872.43 Ų
H-Bond Donors33
H-Bond Acceptors36
Rotatable Bonds144
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003454.96
LogP ≤ 538.98
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid
CID 156679724
(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid
CID 156679904
(Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid
CID 160588172
(8Z,11Z)-5,6,7-trihydroxy-2,2-dimethylicosa-8,11-dienoic acid
CID 156679677
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900
(5R,6R,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid
CID 25320586
(6E,8E,10E,14E)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
CID 6285743

Frequently Asked Questions

What is the IUPAC name of bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)?
The IUPAC name of bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid) (CID 157245634) is bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid).
What is the SMILES notation for bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)?
The canonical SMILES for bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid) is CCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\C/C=C\C(C)(O)C(O)C(O)CCCC(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(=O)/C=C/C(O)C(O)CCCC(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.CCCCCCCC/C=C\CC(C)(O)/C=C/C(O)C(O)CCCC(=O)O.
What is the InChIKey of bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)?
The InChIKey is AVSMVMOMXRXVSL-ACDCOXIKSA-N. The full InChI is InChI=1S/4C23H42O5.2C22H38O5.2C21H38O5.C20H34O5/c2*1-5-6-7-8-9-10-11-12-13-16-23(4,28)18-15-20(25)19(24)14-17-22(2,3)21(26)27;2*1-5-6-7-8-9-10-11-12-13-14-15-17-23(4,28)20(25)19(24)16-18-22(2,3)21(26)27;2*1-4-5-6-7-8-9-10-11-12-13-18(23)14-15-19(24)20(25)16-17-22(2,3)21(26)27;1-3-4-5-6-7-8-9-10-11-16-21(2,26)17-15-19(23)18(22)13-12-14-20(24)25;1-3-4-5-6-7-8-9-10-11-12-13-17-21(2,26)20(25)18(22)15-14-16-19(23)24;1-2-3-4-5-6-7-8-9-10-12-17(21)15-16-19(23)18(22)13-11-14-20(24)25/h2*12-13,15,18-20,24-25,28H,5-11,14,16-17H2,1-4H3,(H,26,27);2*12-13,15,17,19-20,24-25,28H,5-11,14,16,18H2,1-4H3,(H,26,27);2*11-12,14-15,19-20,24-25H,4-10,13,16-17H2,1-3H3,(H,26,27);10-11,15,17-19,22-23,26H,3-9,12-14,16H2,1-2H3,(H,24,25);10-11,13,17-18,20,22,25-26H,3-9,12,14-16H2,1-2H3,(H,23,24);9-10,15-16,18-19,22-23H,2-8,11-14H2,1H3,(H,24,25)/b2*13-12-,18-15+;2*13-12-,17-15-;2*12-11-,15-14+;11-10-,17-15+;11-10-,17-13-;10-9-,16-15+.
What are the key properties of bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)?
bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid) has a molecular weight of 3454.96 g/mol, XLogP of 38.98, 144 rotatable bonds, 33 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid) is sourced from PubChem (CID 157245634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).