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

• ChemBase ID: 131768
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@@H]2[C@@]1(CCC(=O)C2)C)C)O
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14,16-18,24H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1
• InChIKey: UUOHXXXJRQGPLC-JJFNZWTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (1S,2S,7S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: 5α-Pregnan-17α-ol-3,20-dione; 17α-羟基-5α-孕烷-3,20-二酮; 别孕烷-3,20-二酮-17α-醇; 5α-孕甾-17α-醇-3,20-二酮

Database IDs

• CAS Number: 570-59-2
• PubChem SID: 162226045
• PubChem CID: 11889565

CALCULATED PROPERTIES

• Acid pKa: 12.699647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4470136
• LogD (pH = 7.4): 3.4470115
• Log P: 3.4470136
• Molar Refractivity: 93.2786 cm^3
• Polarizability: 37.255684 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• 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