2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase ID: 131250
• Molecular Formular: C21H34O5
• Molecular Mass: 366.49166
• Monoisotopic Mass: 366.24062419
• 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(=O)CO)O)C)O)O
• Canonical SMILES: OCC(=O)[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
• InChI: InChI=1S/C21H34O5/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/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
• InChIKey: AODPIQQILQLWGS-VSJLKEFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC Traditional name: reichstein substance V
• Synonyms: Reichstein's substance V; 5α-Pregnane-3β,11β,17α,21-tetrol-20-one; 3β,11β,17α,21-四羟基-5α-孕甾-20-酮; 3β,5α-四氢皮质甾醇; 3β-别四氢皮质甾醇; 5α-孕烷-3β,11β,17α,21-四醇-20-酮

Database IDs

• CAS Number: 651-43-4
• PubChem SID: 162225528
• PubChem CID: 12444612

CALCULATED PROPERTIES

• Acid pKa: 12.584778
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1134999
• LogD (pH = 7.4): 1.1134971
• Log P: 1.1135
• Molar Refractivity: 97.6014 cm^3
• Polarizability: 39.0728 Å^3
• Polar Surface Area: 97.99 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