9-(2-{[(1S,2R,5S,7R,10R,11S,14R,15R)-2-formyl-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-oxoethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide

• ChemBase ID: 184529
• Molecular Formular: C42H54BrNO10
• Molecular Mass: 812.78286
• Monoisotopic Mass: 811.29310893
• SMILES: [N+]1(C2C3C(O3)C1CC(C2)OC(=O)C(c1ccccc1)CO)(CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@H]([C@@]4([C@@]([C@@H](C5=CC(=O)OC5)CC4)(CC3)C)O)CC2)(CC1)C=O)C.[Br-]
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1CC2C3C(C(C1)[N+]2(C)CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C=O)O3.[Br-]
• InChI: InChI=1S/C42H54NO10.BrH/c1-40-13-11-31-32(42(40,49)15-12-30(40)25-16-35(46)50-22-25)9-8-26-17-27(10-14-41(26,31)23-45)51-36(47)20-43(2)33-18-28(19-34(43)38-37(33)53-38)52-39(48)29(21-44)24-6-4-3-5-7-24;/h3-7,16,23,26-34,37-38,44,49H,8-15,17-22H2,1-2H3;1H/q+1;/p-1/t26-,27+,28?,29?,30-,31+,32-,33?,34?,37?,38?,40-,41-,42+,43?;/m1./s1
• InChIKey: RUULEOHFCJUSFE-RWWFVLKNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-{[(1S,2R,5S,7R,10R,11S,14R,15R)-2-formyl-11-hydroxy-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)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium bromide
• IUPAC Traditional name: 9-(2-{[(1S,2R,5S,7R,10R,11S,14R,15R)-2-formyl-11-hydroxy-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)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium bromide

Database IDs

• PubChem SID: 164240439
• PubChem CID: 52993378

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9940514
• LogD (pH = 7.4): -0.5162857
• Log P: -1.0244989
• Molar Refractivity: 202.6597 cm^3
• Polarizability: 76.39005 Å^3
• Polar Surface Area: 148.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds