(1S,2S,5R,7R,10S,11S,14S,15S,17S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,17-diol

• ChemBase ID: 131892
• Molecular Formular: C21H36O3
• Molecular Mass: 336.50874
• Monoisotopic Mass: 336.26644501
• SMILES: C[C@H]([C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C)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]1CC[C@@H]2[C@H](O)C)C)C
• InChI: InChI=1S/C21H36O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h12-19,22-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1
• InChIKey: CZHLKVQGWWCQEG-UTCUZKGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10S,11S,14S,15S,17S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-diol
• IUPAC Traditional name: (1S,2S,5R,7R,10S,11S,14S,15S,17S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-diol
• Synonyms: 5β-Pregnane-3α,11β,20β-triol; 3α,11β,20β-三羟基-5β-孕烷; 5β-孕烷-3α,11β,20β-三醇

Database IDs

• CAS Number: 10417-85-3
• PubChem SID: 162226169
• PubChem CID: 71308487

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.470672
• LogD (pH = 7.4): 2.4706724
• Log P: 2.4706724
• Molar Refractivity: 95.5273 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