(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

C40H56O4 — CID 163067520

IUPAC(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-21,34-35,41-43H,22-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+/m0/s1
InChIKeyRVXBMLAOKWPTTD-FXECFGPESA-N
MW600.88 g/mol
LogP8.92
Rot. Bonds12

About (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (PubChem CID 163067520) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
PubChem CID163067520
Molecular FormulaC40H56O4
Molecular Weight600.88 g/mol
Exact Mass600.42
IUPAC Name(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-21,34-35,41-43H,22-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+/m0/s1
InChIKeyRVXBMLAOKWPTTD-FXECFGPESA-N
XLogP8.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one with MolForge

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Related Compounds

4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 172690143
(1R)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 21159705
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 131751907
4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 155908461
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19Z,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101480823
ethene;4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 157488315
13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 72745545
(2E,4E,6E,8Z)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 124934186
(2Z,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 11109886
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 58776156
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 163007083
(2E,4E,6E,8E,10E,12Z,14Z,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933255

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (CID 163067520) is (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1.
What is the InChIKey of (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The InChIKey is RVXBMLAOKWPTTD-FXECFGPESA-N. The full InChI is InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-21,34-35,41-43H,22-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+/m0/s1.
What are the key properties of (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one has a molecular weight of 600.88 g/mol, XLogP of 8.92, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is sourced from PubChem (CID 163067520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).