(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one

C32H54O5 — CID 143026058

IUPAC(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one
SMILESCC(C)(O)CCC[C@@](C)(CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C32H54O5/c1-29(2,36)15-8-16-31(5,18-14-28(35)30(3,4)37)27-13-12-26-23(9-7-17-32(26,27)6)11-10-22-19-24(33)21-25(34)20-22/h10-11,24-27,33-34,36-37H,7-9,12-21H2,1-6H3/b23-11+/t24-,25-,26+,27-,31+,32+/m1/s1
InChIKeySVICVLNALMYOIX-CMNVRLJGSA-N
MW518.78 g/mol
LogP6.03
Rot. Bonds10

About (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one

(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one (PubChem CID 143026058) has the molecular formula C32H54O5 and a molecular weight of 518.78 g/mol. Its IUPAC name is (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one.

Molecular Properties

Compound Name(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one
PubChem CID143026058
Molecular FormulaC32H54O5
Molecular Weight518.78 g/mol
Exact Mass518.40
IUPAC Name(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one
SMILESCC(C)(O)CCC[C@@](C)(CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C32H54O5/c1-29(2,36)15-8-16-31(5,18-14-28(35)30(3,4)37)27-13-12-26-23(9-7-17-32(26,27)6)11-10-22-19-24(33)21-25(34)20-22/h10-11,24-27,33-34,36-37H,7-9,12-21H2,1-6H3/b23-11+/t24-,25-,26+,27-,31+,32+/m1/s1
InChIKeySVICVLNALMYOIX-CMNVRLJGSA-N
XLogP6.03
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one 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

6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 143298720
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(4R)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89194952
(3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080435
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4R)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080500
trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 91306154
(3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87496257
6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 87495972
trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 90935903
(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89295447
(3S,6S)-6-[(1R,3aS,4Z,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,3,10-triol
CID 25120825
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,10-dimethylundecan-3-one
CID 135769208
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143298765

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one?
The IUPAC name of (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one (CID 143026058) is (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one.
What is the SMILES notation for (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one?
The canonical SMILES for (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one is CC(C)(O)CCC[C@@](C)(CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.
What is the InChIKey of (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one?
The InChIKey is SVICVLNALMYOIX-CMNVRLJGSA-N. The full InChI is InChI=1S/C32H54O5/c1-29(2,36)15-8-16-31(5,18-14-28(35)30(3,4)37)27-13-12-26-23(9-7-17-32(26,27)6)11-10-22-19-24(33)21-25(34)20-22/h10-11,24-27,33-34,36-37H,7-9,12-21H2,1-6H3/b23-11+/t24-,25-,26+,27-,31+,32+/m1/s1.
What are the key properties of (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one?
(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one has a molecular weight of 518.78 g/mol, XLogP of 6.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one is sourced from PubChem (CID 143026058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).