2-[(2S,4R,7S,13R,14R,15S)-4-bromo-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 183888
• Molecular Formular: C24H35BrO5
• Molecular Mass: 483.4357
• Monoisotopic Mass: 482.16678622
• SMILES: [C@@]12(C(C3C([C@]4(C[C@H](C(=O)C[C@@H]4CC3)Br)C)CC2)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)C[C@@H](Br)C(=O)C2
• InChI: InChI=1S/C24H35BrO5/c1-13-9-18-16-6-5-15-10-20(27)19(25)11-22(15,3)17(16)7-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h13,15-19,29H,5-12H2,1-4H3/t13-,15+,16?,17?,18?,19-,22+,23+,24+/m1/s1
• InChIKey: AEDZUDVIFQHWGD-ISKXOCGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,4R,7S,13R,14R,15S)-4-bromo-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2S,4R,7S,13R,14R,15S)-4-bromo-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164239798
• PubChem CID: 16395825

CALCULATED PROPERTIES

• Acid pKa: 12.473824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.104885
• LogD (pH = 7.4): 4.1048813
• Log P: 4.104885
• Molar Refractivity: 116.1306 cm^3
• Polarizability: 46.291798 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds