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

• ChemBase ID: 131650
• Molecular Formular: C19H30O2
• Molecular Mass: 290.4403
• Monoisotopic Mass: 290.2245802
• SMILES: C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C
• Canonical SMILES: O[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2
• InChI: InChI=1S/C19H30O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,18+,19+/m1/s1
• InChIKey: BHZXMBDTBMXJAX-ZLOBMTTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7R,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• IUPAC Traditional name: (1S,2S,7R,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• Synonyms: 16α-Hydroxy-5α-androstan-17-one; 5α-Androstan-16α-ol-17-one

Database IDs

• CAS Number: 25846-17-7
• PubChem SID: 162225927
• PubChem CID: 14483455

CALCULATED PROPERTIES

• Acid pKa: 13.382232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.282937
• LogD (pH = 7.4): 4.2829366
• Log P: 4.282937
• Molar Refractivity: 83.6316 cm^3
• Polarizability: 33.49998 Å^3
• Polar Surface Area: 37.3 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
• Storage Temperature: 2-8°C