(1S,2S,5R,7R,10R,11S,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

• ChemBase ID: 153360
• Molecular Formular: C19H30O3
• Molecular Mass: 306.4397
• Monoisotopic Mass: 306.21949482
• SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=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]1C[C@H](C2=O)O)C)C
• InChI: InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-16,20-21H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,16-,18+,19+/m1/s1
• InChIKey: HLQYTKUIIJTNHH-NMTBMHBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10R,11S,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• IUPAC Traditional name: (1S,2S,5R,7R,10R,11S,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• Synonyms: 3α,16α-Dihydroxy-5β-androstan-17-one; 5β-Androstane-3α,16α-diol-17-one; 16α-Hydroxyetiocholanolone

Database IDs

• CAS Number: 14167-50-1
• MDL Number: MFCD00871567
• PubChem SID: 24895610; 162247499
• PubChem CID: 11243707

CALCULATED PROPERTIES

• Molar Refractivity: 85.3011 cm^3
• Polarizability: 34.120876 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.382232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8962185
• LogD (pH = 7.4): 2.896218
• Log P: 2.8962185

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97% (TLC)
• Empirical Formula (Hill Notation): C19H30O3