(2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one

C26H30O2 — CID 10959716

IUPAC(2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one
SMILESC[C@]12CC(=O)[C@@]3(C)CCC4=C(CCc5cc(O)c(C6=CCCCC6)cc54)[C@]13C2
InChIInChI=1S/C26H30O2/c1-24-14-23(28)25(2)11-10-18-19-13-20(16-6-4-3-5-7-16)22(27)12-17(19)8-9-21(18)26(24,25)15-24/h6,12-13,27H,3-5,7-11,14-15H2,1-2H3/t24-,25-,26-/m1/s1
InChIKeySJFAADGRHRYGBD-TWJOJJKGSA-N
MW374.52 g/mol
LogP6.22
Rot. Bonds1

About (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one

(2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one (PubChem CID 10959716) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one.

Molecular Properties

Compound Name(2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one
PubChem CID10959716
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
IUPAC Name(2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one
SMILESC[C@]12CC(=O)[C@@]3(C)CCC4=C(CCc5cc(O)c(C6=CCCCC6)cc54)[C@]13C2
InChIInChI=1S/C26H30O2/c1-24-14-23(28)25(2)11-10-18-19-13-20(16-6-4-3-5-7-16)22(27)12-17(19)8-9-21(18)26(24,25)15-24/h6,12-13,27H,3-5,7-11,14-15H2,1-2H3/t24-,25-,26-/m1/s1
InChIKeySJFAADGRHRYGBD-TWJOJJKGSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one?
The IUPAC name of (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one (CID 10959716) is (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one.
What is the SMILES notation for (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one?
The canonical SMILES for (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one is C[C@]12CC(=O)[C@@]3(C)CCC4=C(CCc5cc(O)c(C6=CCCCC6)cc54)[C@]13C2.
What is the InChIKey of (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one?
The InChIKey is SJFAADGRHRYGBD-TWJOJJKGSA-N. The full InChI is InChI=1S/C26H30O2/c1-24-14-23(28)25(2)11-10-18-19-13-20(16-6-4-3-5-7-16)22(27)12-17(19)8-9-21(18)26(24,25)15-24/h6,12-13,27H,3-5,7-11,14-15H2,1-2H3/t24-,25-,26-/m1/s1.
What are the key properties of (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one?
(2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one has a molecular weight of 374.52 g/mol, XLogP of 6.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,7S)-13-(cyclohexen-1-yl)-14-hydroxy-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one is sourced from PubChem (CID 10959716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).