(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-14-carboxylic acid

• ChemBase ID: 131041
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)O)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)O)C)C
• InChI: InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14-,15-,16-,17+,19-,20-/m0/s1
• InChIKey: KAYYIYDHRSEWHR-OWAZHJKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14-carboxylic acid
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14-carboxylic acid
• Synonyms: 3β-Hydroxy-5α-etianic acid; 3β-Hydroxy-5α-androstane-17β-carboxylic acid

Database IDs

• CAS Number: 15173-54-3
• PubChem SID: 162225319
• PubChem CID: 14561597

CALCULATED PROPERTIES

• Acid pKa: 4.807409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.885102
• LogD (pH = 7.4): 1.1111386
• Log P: 3.6573124
• Molar Refractivity: 89.3556 cm^3
• Polarizability: 35.780537 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter