(2-{[(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]oxy}-2-oxoethyl)trimethylazanium bromide

• ChemBase ID: 210223
• Molecular Formular: C28H42BrNO7
• Molecular Mass: 584.53958
• Monoisotopic Mass: 583.21446469
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC(=O)C[N+](C)(C)C)CC3)(CC[C@@H]12)O)C=O)C)O.[Br-]
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC(=O)C[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C28H42NO7.BrH/c1-25-9-6-21-22(28(25,34)12-8-20(25)18-13-23(31)35-16-18)7-11-27(33)14-19(5-10-26(21,27)17-30)36-24(32)15-29(2,3)4;/h13,17,19-22,33-34H,5-12,14-16H2,1-4H3;1H/q+1;/p-1/t19-,20+,21-,22+,25+,26-,27-,28-;/m0./s1
• InChIKey: VKCZUXLVBGMPNV-LCHCMLCISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(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]oxy}-2-oxoethyl)trimethylazanium bromide
• IUPAC Traditional name: (2-{[(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]oxy}-2-oxoethyl)trimethylazanium bromide

Database IDs

• PubChem SID: 164266133
• PubChem CID: 52994092

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.930928
• LogD (pH = 7.4): -2.4531622
• Log P: -2.9613755
• Molar Refractivity: 144.411 cm^3
• Polarizability: 52.778904 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds