(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 2-bromoacetate

• ChemBase ID: 208890
• Molecular Formular: C25H33BrO7
• Molecular Mass: 525.42932
• Monoisotopic Mass: 524.1409654
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC(=O)CBr)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: BrCC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C=O
• InChI: InChI=1S/C25H33BrO7/c1-22-6-3-18-19(25(22,31)9-5-17(22)15-10-20(28)32-13-15)4-8-24(30)11-16(33-21(29)12-26)2-7-23(18,24)14-27/h10,14,16-19,30-31H,2-9,11-13H2,1H3/t16-,17+,18-,19+,22+,23-,24-,25-/m0/s1
• InChIKey: HQEHABLFHCPQHP-BWGLVEIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-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: (1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-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: 164264800
• PubChem CID: 16402484

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0233834
• LogD (pH = 7.4): 1.609952
• Log P: 2.0323017
• Molar Refractivity: 122.8051 cm^3
• Polarizability: 48.58786 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds