(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol

• ChemBase ID: 171447
• Molecular Formular: C31H51NO2
• Molecular Mass: 469.74214
• Monoisotopic Mass: 469.39197988
• SMILES: C1[C@H](CCC(=C)/C/1=C\C=C/1\[C@H]2[C@](CCC1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(O)(C)C)C)C)C)OCCCN
• Canonical SMILES: NCCCO[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O)(C)C)C)C)C)/C1
• InChI: InChI=1S/C31H51NO2/c1-22-11-15-27(34-20-8-19-32)21-26(22)14-13-25-9-7-18-31(6)28(16-17-29(25)31)23(2)10-12-24(3)30(4,5)33/h10,12-14,23-24,27-29,33H,1,7-9,11,15-21,32H2,2-6H3/b12-10+,25-13+,26-14-/t23-,24+,27+,28-,29+,31-/m1/s1
• InChIKey: JXYGWTCEEVHERK-QABRARCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol
• IUPAC Traditional name: (3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol
• Synonyms: (3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-(3-Aminopropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-2,3-dimethyl-4-hepten-2-ol; 25-Hydroxy Vitamin D2 3,3'-Aminopropyl Ether

Database IDs

• CAS Number: 932023-11-5
• PubChem SID: 164227357
• PubChem CID: 71749416

CALCULATED PROPERTIES

• Acid pKa: 19.043213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5410397
• LogD (pH = 7.4): 3.003109
• Log P: 5.5634995
• Molar Refractivity: 148.2152 cm^3
• Polarizability: 57.575085 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H995825

Vitamin D2 analog.