(7S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 153504
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: CC12CCC(=O)C[C@@H]1CCC1C2CCC2(C1CCC2C(=O)CO)C
• Canonical SMILES: OCC(=O)C1CCC2C1(C)CCC1C2CC[C@@H]2C1(C)CCC(=O)C2
• InChI: InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,20?,21?/m0/s1
• InChIKey: USPYDUPOCUYHQL-XVISGTSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (7S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: 21-Hydroxy-5α-pregnane-3,20-dione; 5α-Dihydrodeoxycorticosterone; Allopregnan-21-ol-3,20-dione; 5α-Pregnan-21-ol-3,20-dione; 21-羟基-5α-孕烷-3,20-二酮; 5α-二氢去氧皮质甾酮; 别孕甾-21-醇-3,20-二酮; 5α-孕甾-21-醇-3,20-二酮

Database IDs

• CAS Number: 298-36-2
• MDL Number: MFCD00056498
• PubChem SID: 162247643
• PubChem CID: 45043962

CALCULATED PROPERTIES

• Log P: 3.3771906
• Molar Refractivity: 93.5808 cm^3
• Polarizability: 37.255684 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.864726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3771906
• LogD (pH = 7.4): 3.3771906

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): C21H32O3