(1R,9R,10S,13S,14R,16S,18R)-15-(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-(methoxycarbonyl)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-oxoethyl)-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium chloride

• ChemBase ID: 206261
• Molecular Formular: C46H61ClN2O10
• Molecular Mass: 837.43694
• Monoisotopic Mass: 836.40147384
• SMILES: [N+]12([C@@H]3C4[C@@H]([C@]5([C@@H](N(c6c5cccc6)C)[C@@H]1CC4[C@@H]([C@H]2O)CC)C3)O)CC(=O)O[C@@H]1C[C@@]2([C@]([C@@H]3[C@H]([C@@]4([C@@]([C@@H](C5=CC(=O)OC5)CC4)(CC3)C)O)CC2)(C(=O)OC)CC1)O.[Cl-]
• Canonical SMILES: CC[C@H]1C2C[C@@H]3[N+]([C@@H]1O)([C@@H]1C2[C@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1)CC(=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)OC.[Cl-]
• InChI: InChI=1S/C46H61N2O10.ClH/c1-5-26-27-19-33-38-44(31-8-6-7-9-32(31)47(38)3)21-34(37(27)39(44)51)48(33,40(26)52)22-36(50)58-25-10-16-45(41(53)56-4)29-11-14-42(2)28(24-18-35(49)57-23-24)13-17-46(42,55)30(29)12-15-43(45,54)20-25;/h6-9,18,25-30,33-34,37-40,51-52,54-55H,5,10-17,19-23H2,1-4H3;1H/q+1;/p-1/t25-,26-,27?,28+,29-,30+,33?,34-,37?,38-,39+,40+,42+,43-,44+,45+,46-,48?;/m0./s1
• InChIKey: FBJSPFJWBFSCRC-NHJOYYMLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10S,13S,14R,16S,18R)-15-(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-(methoxycarbonyl)-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)-13-ethyl-14,18-dihydroxy-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 chloride
• IUPAC Traditional name: (1R,9R,10S,13S,14R,16S,18R)-15-(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-(methoxycarbonyl)-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)-13-ethyl-14,18-dihydroxy-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 chloride

Database IDs

• PubChem SID: 164262171
• PubChem CID: 52994000

CALCULATED PROPERTIES

• Acid pKa: 7.1826296
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.96577716
• LogD (pH = 7.4): -0.4879991
• Log P: -0.9962269
• Molar Refractivity: 222.6832 cm^3
• Polarizability: 83.838394 Å^3
• Polar Surface Area: 163.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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