(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

• ChemBase ID: 125299
• Molecular Formular: C28H46O
• Molecular Mass: 398.66424
• Monoisotopic Mass: 398.35486609
• SMILES: O[C@@H]1C/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CC[C@H](C)C(C)C)C)/C(=C)CC1
• Canonical SMILES: O[C@H]1CCC(=C)/C(=C/C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@@H](C(C)C)C)C)C)/C1
• InChI: InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/t20-,22+,25-,26+,27-,28+/m0/s1
• InChIKey: DIPPFEXMRDPFBK-FWTXJDITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-ergostatrien-3-ol; (24S)-Methylcalciol; 22,23-Dihydroercalciol; Vitamin D₄; 22-Dihydroergocalciferol

Database IDs

• CAS Number: 511-28-4
• PubChem SID: 162219649
• PubChem CID: 71308136; 5460703
• CHEBI ID: 33237
• Chemspider ID: 4574179
• Wikipedia Title: 22-Dihydroergocalciferol

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.41248
• LogD (pH = 7.4): 7.41248
• Log P: 7.41248
• Molar Refractivity: 127.7731 cm^3
• Polarizability: 50.09825 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false