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

• ChemBase ID: 131472
• Molecular Formular: C21H34O3
• Molecular Mass: 334.49286
• Monoisotopic Mass: 334.25079495
• 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)CO)C)O
• Canonical SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O
• InChI: InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,20-,21-/m0/s1
• InChIKey: CYKYBWRSLLXBOW-VTBMCCKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-[(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-[(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethanone
• Synonyms: 3β,21-Dihydroxy-5α-pregnan-20-one; 3β,21-二羟基-5α-孕甾-20-酮; 5α-孕甾-3β,21-二醇-20-酮; 别孕烷-3β,21-二醇-20-酮; 3β,21-二羟基-5α-孕甾-20-酮

Database IDs

• CAS Number: 567-01-1
• PubChem SID: 162225750
• PubChem CID: 11877475

CALCULATED PROPERTIES

• Acid pKa: 13.864726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.16969
• LogD (pH = 7.4): 3.1696897
• Log P: 3.16969
• Molar Refractivity: 94.6089 cm^3
• Polarizability: 37.801956 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• 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