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

• ChemBase ID: 153380
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: C[C@]12CCC(=O)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
• 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)CCC(=O)C2
• InChI: InChI=1S/C21H32O4/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/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14-,15-,16+,17-,19+,20-,21-/m0/s1
• InChIKey: CTTOFMJLOGMZRN-DYWNTJRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (1S,2S,7S,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: 5α-Dihydrocorticosterone; 5α-Pregnane-11β,21-diol-3,20-dione; 11β,21-Dihydroxy-5α-pregnane-3,20-dione; 5α-二氢皮质酮; 5α-孕甾-11β,21-二醇-3,20-二酮; 11β,21-二羟基-5α-孕甾-3,20-二酮

Database IDs

• CAS Number: 298-25-9
• PubChem SID: 162247519
• PubChem CID: 3080546

CALCULATED PROPERTIES

• Acid pKa: 13.864724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0684261
• LogD (pH = 7.4): 2.0684257
• Log P: 2.068426
• Molar Refractivity: 95.1733 cm^3
• Polarizability: 37.886864 Å^3
• Polar Surface Area: 74.6 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): C21H32O4