(1R,9R,13S,14R)-13-ethyl-14,18-dihydroxy-15-(2-{[(2S,5S,7R,10R,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]oxy}-2-oxoethyl)-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

• ChemBase ID: 198727
• Molecular Formular: C45H61BrN2O7
• Molecular Mass: 821.87904
• Monoisotopic Mass: 820.3662143
• SMILES: [N+]12(C3C4C([C@]5([C@@H](N(c6c5cccc6)C)C1CC4[C@@H]([C@H]2O)CC)C3)O)CC(=O)O[C@@H]1C[C@@H]2[C@@](C3[C@H]([C@@]4([C@@]([C@@H](C5=CC(=O)OC5)CC4)(CC3)C)O)CC2)(CC1)C.[Br-]
• Canonical SMILES: CC[C@H]1C2CC3[N+]([C@@H]1O)(C1C2C(O)[C@]2([C@H]3N(C)c3c2cccc3)C1)CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C.[Br-]
• InChI: InChI=1S/C45H61N2O7.BrH/c1-5-27-28-20-34-39-44(32-8-6-7-9-33(32)46(39)4)21-35(38(28)40(44)50)47(34,41(27)51)22-37(49)54-26-12-15-42(2)25(19-26)10-11-31-30(42)13-16-43(3)29(14-17-45(31,43)52)24-18-36(48)53-23-24;/h6-9,18,25-31,34-35,38-41,50-52H,5,10-17,19-23H2,1-4H3;1H/q+1;/p-1/t25-,26+,27+,28?,29-,30?,31-,34?,35?,38?,39+,40?,41-,42+,43-,44-,45+,47?;/m1./s1
• InChIKey: JPBBOIVVPLONQC-NXYFSCKRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,13S,14R)-13-ethyl-14,18-dihydroxy-15-(2-{[(2S,5S,7R,10R,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]oxy}-2-oxoethyl)-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide
• IUPAC Traditional name: (1R,9R,13S,14R)-13-ethyl-14,18-dihydroxy-15-(2-{[(2S,5S,7R,10R,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]oxy}-2-oxoethyl)-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide

Database IDs

• PubChem SID: 164254637
• PubChem CID: 52993854

CALCULATED PROPERTIES

• Acid pKa: 7.1826296
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9287305
• LogD (pH = 7.4): 1.4065078
• Log P: 0.8982802
• Molar Refractivity: 214.7124 cm^3
• Polarizability: 80.54896 Å^3
• Polar Surface Area: 116.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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