(1S,2S,5S,7R,10S,11S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

• ChemBase ID: 131460
• 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]2[C@H](C[C@]2([C@H]1CCC2=O)C)O)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)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/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17-,18+,19+/m1/s1
• InChIKey: PIXFHVWJOVNKQK-DVGQRDSXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3461-66-3
• PubChem SID: 162225738
• PubChem CID: 69230693

CALCULATED PROPERTIES

• Acid pKa: 14.889388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4585197
• LogD (pH = 7.4): 2.4585197
• Log P: 2.4585197
• Molar Refractivity: 85.4014 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