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

• ChemBase ID: 132227
• Molecular Formular: C21H36O5
• Molecular Mass: 368.50754
• Monoisotopic Mass: 368.25627425
• SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1CC[C@@]2([C@@H](CO)O)O)C)O)O
• Canonical SMILES: OC[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O
• InChI: InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1
• InChIKey: FFPUNPBUZDTHJI-ZFOKFBPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-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)-1,2-dihydroxyethyl]-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,21-pentol; β-Cortol

Database IDs

• CAS Number: 667-65-2
• PubChem SID: 162226504
• PubChem CID: 246164

CALCULATED PROPERTIES

• Acid pKa: 12.989758
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.49832374
• LogD (pH = 7.4): 0.49832267
• Log P: 0.4983238
• Molar Refractivity: 98.3681 cm^3
• Polarizability: 39.615723 Å^3
• Polar Surface Area: 101.15 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