(1R,10R,13R,15S)-13-bromo-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl acetate

• ChemBase ID: 119631
• Molecular Formular: C20H23BrO3
• Molecular Mass: 391.29882
• Monoisotopic Mass: 390.0830566
• SMILES: [C@@]12(C([C@H]3[C@H](c4c(cc(OC(=O)C)cc4)CC3)CC2)C[C@H](C1=O)Br)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C1C[C@H](C2=O)Br)C
• InChI: InChI=1S/C20H23BrO3/c1-11(22)24-13-4-6-14-12(9-13)3-5-16-15(14)7-8-20(2)17(16)10-18(21)19(20)23/h4,6,9,15-18H,3,5,7-8,10H2,1-2H3/t15-,16+,17?,18+,20-/m0/s1
• InChIKey: ZAWRSOOFVJIHLN-MAVCIMJFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108119
• PubChem CID: 16394613

CALCULATED PROPERTIES

• Acid pKa: 17.856798
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8888764
• LogD (pH = 7.4): 4.8888764
• Log P: 4.8888764
• Molar Refractivity: 95.7606 cm^3
• Polarizability: 37.25993 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true