1-[(1S,2S,5S,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-hydroxyethan-1-one

• ChemBase ID: 153356
• Molecular Formular: C21H34O4
• Molecular Mass: 350.49226
• Monoisotopic Mass: 350.24570957
• 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@@H]2C(=O)CO)C)O)O
• Canonical SMILES: OCC(=O)[C@H]1CC[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/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17-,19+,20-,21-/m0/s1
• InChIKey: RHQQHZQUAMFINJ-GKWSUJDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S,5S,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[(1S,2S,5S,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-hydroxyethanone
• Synonyms: 3β,11β,21-Trihydroxy-5α-pregnan-20-one; 3β,5α-Tetrahydrocorticosterone; 3β-Allotetrahydrocorticosterone; Allopregnane-3β,11β,21-triol-20-one; Reichstein’s substance R; 5α-Pregnane-3β,11β,21-triol-20-one; 3β,11β,21-三羟基-5α-孕甾-20-酮; 3β,5α-四氢皮质甾酮; 3β-别四氢皮质甾酮; Reichstein 物质 R; 别孕烷-3β,11β,21-三醇-20-酮; 5α-孕烷-3β,11β,21-三醇-20-酮

Database IDs

• CAS Number: 516-16-5
• PubChem SID: 162247495
• PubChem CID: 11530409

CALCULATED PROPERTIES

• Acid pKa: 13.864725
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8609248
• LogD (pH = 7.4): 1.860925
• Log P: 1.8609251
• Molar Refractivity: 96.2014 cm^3
• Polarizability: 38.4313 Å^3
• Polar Surface Area: 77.76 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

Product Information

• Empirical Formula (Hill Notation): C21H34O4