(1S,2R,5R,10R,11S,14R,15S)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-diol

• ChemBase ID: 173029
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: C1[C@H](C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@](CC2)(O)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(C)O)C)C
• InChI: InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,14-17,21-22H,4-11H2,1-3H3/t14-,15-,16+,17+,18+,19+,20-/m1/s1
• InChIKey: BNUOCVTVOYWNJC-LFGUEBOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10R,11S,14R,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-diol
• IUPAC Traditional name: (1S,2R,5R,10R,11S,14R,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-diol
• Synonyms: 17-Methyl-4-androstene-3α,17α-diol

Database IDs

• CAS Number: 897950-19-5
• PubChem SID: 164228939
• PubChem CID: 71750110

CALCULATED PROPERTIES

• Acid pKa: 17.504416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.234661
• LogD (pH = 7.4): 3.2346616
• Log P: 3.2346616
• Molar Refractivity: 89.9654 cm^3
• Polarizability: 35.651917 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M287910

Δ4-Androstenediol derivative.