2-[(1R,2S,10S,11S,14R,15S,17S)-14,17-bis(acetyloxy)-1-bromo-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 208932
• Molecular Formular: C27H33BrO8
• Molecular Mass: 565.45012
• Monoisotopic Mass: 564.13588002
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)OC(=O)C)Br)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@@]1(Br)[C@@]1(C)C=CC(=O)C=C1CC3)CC[C@]2(OC(=O)C)C(=O)COC(=O)C
• InChI: InChI=1S/C27H33BrO8/c1-15(29)34-14-22(33)26(36-17(3)31)11-9-20-21-7-6-18-12-19(32)8-10-24(18,4)27(21,28)23(35-16(2)30)13-25(20,26)5/h8,10,12,20-21,23H,6-7,9,11,13-14H2,1-5H3/t20-,21-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: LSAUHPWMVLZJFA-SJOJMEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,14R,15S,17S)-14,17-bis(acetyloxy)-1-bromo-2,15-dimethyl-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-[(1R,2S,10S,11S,14R,15S,17S)-14,17-bis(acetyloxy)-1-bromo-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164264842
• PubChem CID: 16402502

CALCULATED PROPERTIES

• Acid pKa: 15.598838
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2889683
• LogD (pH = 7.4): 3.2889683
• Log P: 3.2889683
• Molar Refractivity: 133.2024 cm^3
• Polarizability: 52.36236 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds