(1S,2S,5R,7R,10R,11S,14R,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol

• ChemBase ID: 131952
• Molecular Formular: C21H36O3
• Molecular Mass: 336.50874
• Monoisotopic Mass: 336.26644501
• SMILES: C[C@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)C)O)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)[C@H](O)C)C)C
• InChI: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1
• InChIKey: SCPADBBISMMJAW-OYMMSLOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10R,11S,14R,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol
• IUPAC Traditional name: (1S,2S,5R,7R,10R,11S,14R,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol
• Synonyms: 3α,17α,20β-Trihydroxy-5β-pregnane; 5β-Pregnane-3α,17α,20β-triol

Database IDs

• CAS Number: 1165-28-2
• EC Number: 214-614-3
• PubChem SID: 162226229
• PubChem CID: 101997

CALCULATED PROPERTIES

• Acid pKa: 13.417381
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8539984
• LogD (pH = 7.4): 2.8539982
• Log P: 2.8539987
• Molar Refractivity: 95.2319 cm^3
• Polarizability: 38.348473 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• 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