(5R)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-one

• ChemBase ID: 132176
• Molecular Formular: C19H30O3
• Molecular Mass: 306.4397
• Monoisotopic Mass: 306.21949482
• SMILES: CC12CC[C@H](CC1CCC1C2C(=O)CC2(C1CCC2O)C)O
• Canonical SMILES: O[C@@H]1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2O)C)C
• InChI: InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11?,12-,13?,14?,16?,17?,18?,19?/m1/s1
• InChIKey: CEMLAYQDMWFPDU-HFQGOHIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-one
• IUPAC Traditional name: (5R)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-one
• Synonyms: 3α,17β-Dihydroxy-5β-androstan-11-one; 5β-Androstane-3α,17β-diol-11-one

Database IDs

• CAS Number: 1158-94-7
• MDL Number: MFCD00051124
• PubChem SID: 162226453
• PubChem CID: 24212156

CALCULATED PROPERTIES

• Acid pKa: 14.686694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2805064
• LogD (pH = 7.4): 2.2805064
• Log P: 2.2805064
• Molar Refractivity: 85.2985 cm^3
• Polarizability: 34.120876 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• 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