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

• ChemBase ID: 131093
• Molecular Formular: C21H36O4
• Molecular Mass: 352.50814
• Monoisotopic Mass: 352.26135963
• SMILES: C[C@H]([C@]1(CC[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)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@]2(O)[C@H](O)C)C)C
• InChI: InChI=1S/C21H36O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-18,22-25H,4-11H2,1-3H3/t12-,13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1
• InChIKey: CQRHDJNAPDZBCN-WMXXAVTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14,17-triol
• IUPAC Traditional name: (1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14,17-triol
• Synonyms: 5β-Pregnane-3α,11β,17α,20β-tetrol; 3α,11β,17α,20β-四羟基-5β-孕烷; 5β-孕烷-3α,11β,17α,20β-四醇

Database IDs

• CAS Number: 2434-06-2
• PubChem SID: 162225371
• PubChem CID: 14275010

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.5452334
• Log P: 1.5452337
• Molar Refractivity: 96.8244 cm^3
• Polarizability: 38.97601 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.399666
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.5452337

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter