(7S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 133644
• Molecular Formular: C23H36O3
• Molecular Mass: 360.53014
• Monoisotopic Mass: 360.26644501
• SMILES: CC(=O)C1CCC2C1(CCC1C2CC[C@@H]2C1(CCC(C2)OC(=O)C)C)C
• Canonical SMILES: CC(=O)OC1CCC2([C@H](C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17?,18?,19?,20?,21?,22?,23?/m0/s1
• InChIKey: GFHOQCXDABGYAL-ZVKOYPPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (7S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• Synonyms: 3β-Hydroxy-5α-pregnan-20-one acetate; Allopregnanolone acetate; 5α-Pregnan-3β-ol-20-one 3β-acetate

Database IDs

• CAS Number: 906-83-2
• MDL Number: MFCD00021164
• PubChem SID: 24898898; 162227921
• PubChem CID: 16219900

CALCULATED PROPERTIES

• Acid pKa: 19.403042
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4280634
• LogD (pH = 7.4): 4.4280634
• Log P: 4.4280634
• Molar Refractivity: 102.0582 cm^3
• Polarizability: 41.01097 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• 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

• Purity: ≥98%