(1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

• ChemBase ID: 129103
• Molecular Formular: C27H44O
• Molecular Mass: 384.63766
• Monoisotopic Mass: 384.33921603
• SMILES: CC1=C(C[C@H](CC1)O)/C=C\C1=CCC[C@]2(C1CC[C@@H]2[C@H](C)CCCC(C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC=C2/C=C\C1=C(C)CC[C@@H](C1)O)C)C
• InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1
• InChIKey: YUGCAAVRZWBXEQ-QEYGBBHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
• IUPAC Traditional name: (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
• Synonyms: Previtamin D3

Database IDs

• CAS Number: 1173-13-3
• EC Number: 241-561-3
• PubChem SID: 162223402
• PubChem CID: 86590; 11199982
• Chemspider ID: 78098
• MeSH Name: Previtamin+D(3)
• Wikipedia Title: Previtamin_D3

CALCULATED PROPERTIES

• Acid pKa: 18.314426
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.067527
• LogD (pH = 7.4): 7.0675273
• Log P: 7.0675273
• Molar Refractivity: 124.297 cm^3
• Polarizability: 48.251457 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false