2-[(4bS,8aS,10R)-10-(acetyloxy)-3-hydroxy-4b,8,8-trimethyl-1,4-dioxo-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate

• ChemBase ID: 304566
• Molecular Formular: C24H32O7
• Molecular Mass: 432.50668
• Monoisotopic Mass: 432.21480336
• SMILES: C1CC([C@H]2[C@](C1)(C1=C([C@@H](C2)OC(=O)C)C(=O)C(=C(C1=O)O)C(COC(=O)C)C)C)(C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(COC(=O)C)C)C
• InChI: InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,28H,7-11H2,1-6H3/t12?,15-,16+,24+/m1/s1
• InChIKey: YWASIXNBVRBKEG-IASILQIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4bS,8aS,10R)-10-(acetyloxy)-3-hydroxy-4b,8,8-trimethyl-1,4-dioxo-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate
• IUPAC Traditional name: 2-[(4bS,8aS,10R)-10-(acetyloxy)-3-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
• Synonyms: 16-Acetoxy-7-O-acetylhorminone

Database IDs

• CAS Number: 269742-39-4

CALCULATED PROPERTIES

• Acid pKa: 5.8443794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8663259
• LogD (pH = 7.4): 1.4654343
• Log P: 3.0283847
• Molar Refractivity: 114.2829 cm^3
• Polarizability: 44.616497 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder