(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

C40H56O3 — CID 162933255

IUPAC(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
SMILESCC1=C(/C=C/C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@@]2(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t34-,35-,40-/m1/s1
InChIKeyVYIRVAXUEZSDNC-USJDKILTSA-N
MW584.89 g/mol
LogP9.81
Rot. Bonds11

About (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

(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 (PubChem CID 162933255) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162933255
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name(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
SMILESCC1=C(/C=C/C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@@]2(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t34-,35-,40-/m1/s1
InChIKeyVYIRVAXUEZSDNC-USJDKILTSA-N
XLogP9.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2E,4E,6E,8Z,10E,12E,14E,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 162933258
(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-(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
(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
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
1-[(1E,3Z,5Z,7E,9Z,11E,13Z,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]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 131751643
(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)-4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 122174101
4-[(1E,3E,5E,7E,9E,11E,13E,15E,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-one
CID 102038464

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@@]2(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is VYIRVAXUEZSDNC-USJDKILTSA-N. The full InChI is InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t34-,35-,40-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 584.89 g/mol, XLogP of 9.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162933255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).