(6R)-6-[(1R,3aS,7aR)-4-{2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

• ChemBase ID: 125301
• Molecular Formular: C27H44O3
• Molecular Mass: 416.63646
• Monoisotopic Mass: 416.32904527
• SMILES: O[C@@H]1C/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCC(O)C(O)(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](CCC(C(O)(C)C)O)C)C)/C1
• InChI: InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/t19-,22+,23-,24+,25?,27-/m1/s1
• InChIKey: FCKJYANJHNLEEP-LXXWCNAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-[(1R,3aS,7aR)-4-{2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
• IUPAC Traditional name: (6R)-6-[(1R,3aS,7aR)-4-{2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
• Synonyms: 24,25-dihydroxyvitamin D₃; (24R)-hydroxycalcifediol; (24R)-hydroxycalcidiol; 24,25-Dihydroxycholecalciferol

Database IDs

• CAS Number: 40013-87-4
• PubChem SID: 162219651
• PubChem CID: 6434253; 71308137
• CHEMBL: 47183
• Chemspider ID: 4939193
• Wikipedia Title: 24,25-Dihydroxycholecalciferol

CALCULATED PROPERTIES

• Acid pKa: 13.849643
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.5794425
• LogD (pH = 7.4): 4.5794425
• Log P: 4.5794425
• Molar Refractivity: 126.4221 cm^3
• Polarizability: 49.421616 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true