(2S,5S,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 2-bromoacetate

• ChemBase ID: 184390
• Molecular Formular: C25H35BrO5
• Molecular Mass: 495.4464
• Monoisotopic Mass: 494.16678622
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3(C(C[C@@H](OC(=O)CBr)CC3)CCC12)C)C)O
• Canonical SMILES: BrCC(=O)O[C@H]1CC[C@]2(C(C1)CCC1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C25H35BrO5/c1-23-8-5-17(31-22(28)13-26)12-16(23)3-4-20-19(23)6-9-24(2)18(7-10-25(20,24)29)15-11-21(27)30-14-15/h11,16-20,29H,3-10,12-14H2,1-2H3/t16?,17-,18+,19?,20?,23-,24+,25-/m0/s1
• InChIKey: NINRIIHMWQEVEA-ZOMGDJAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2-bromoacetate
• IUPAC Traditional name: (2S,5S,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2-bromoacetate

Database IDs

• PubChem SID: 164240300
• PubChem CID: 16395960

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2224016
• LogD (pH = 7.4): 3.8089695
• Log P: 4.231319
• Molar Refractivity: 120.5288 cm^3
• Polarizability: 47.763435 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds