2-[(2R,8S,10S,14R,15S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 119645
• Molecular Formular: C24H32O6
• Molecular Mass: 416.50728
• Monoisotopic Mass: 416.21988874
• SMILES: [C@@]12(C(=CC(=O)C=C2)[C@H](C[C@@H]2C1C(C[C@@]1([C@@](C(=O)COC(=O)C)(CCC21)O)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
• InChI: InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17?,19?,21?,22-,23-,24-/m0/s1
• InChIKey: PLBHSZGDDKCEHR-YHQHZHJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,8S,10S,14R,15S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2R,8S,10S,14R,15S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• Synonyms: 2-((6S,8S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate

Database IDs

• PubChem SID: 162107844
• PubChem CID: 16394627

CALCULATED PROPERTIES

• Acid pKa: 12.610175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0011344
• LogD (pH = 7.4): 2.0011318
• Log P: 2.0011344
• Molar Refractivity: 112.1934 cm^3
• Polarizability: 43.719112 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true