(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

C31H54O5 — CID 25120825

IUPAC(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
SMILESCC(C)(O)CCC[C@@H](CC[C@H](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/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3/b22-11-/t23-,24+,25+,26-,27+,28-,31-/m0/s1
InChIKeyDPFVGAAKUUYVQT-JFEALEPHSA-N
MW506.77 g/mol
LogP5.43
Rot. Bonds10

About (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

(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 (PubChem CID 25120825) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25120825
Molecular FormulaC31H54O5
Molecular Weight506.77 g/mol
Exact Mass506.40
IUPAC Name(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
SMILESCC(C)(O)CCC[C@@H](CC[C@H](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/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3/b22-11-/t23-,24+,25+,26-,27+,28-,31-/m0/s1
InChIKeyDPFVGAAKUUYVQT-JFEALEPHSA-N
XLogP5.43
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

6-[(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-dimethylundecane-2,3,10-triol
CID 58828454
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(E)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080341
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(Z,6R)-1,1,1-trifluoro-2,10-dihydroxy-4,10-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 146718680
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol
CID 143095762
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89226433
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91381823
(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
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 172896166
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol
CID 143026045

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)CCC[C@@H](CC[C@H](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 (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?
The InChIKey is DPFVGAAKUUYVQT-JFEALEPHSA-N. The full InChI is InChI=1S/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3/b22-11-/t23-,24+,25+,26-,27+,28-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.77 g/mol, XLogP of 5.43, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25120825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).