(2R,3R,4S,5R,6S,8R,9R,10R,11R,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-{[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoyloxy]methyl}-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-11-ium perchlorate

• ChemBase ID: 217114
• Molecular Formular: C38H51ClN2O15
• Molecular Mass: 811.26894
• Monoisotopic Mass: 810.29779662
• SMILES: [C@@]12([C@@]3([C@@H]4[C@H](C56[C@@H]1[N@H+](C[C@]([C@H]5[C@@H]2OC)(COC(=O)c1c(N2C(=O)CC(C2=O)C)cccc1)CC[C@@H]6OC)CC)C[C@@H]([C@@H]4OC(=O)C)[C@H](C3)OC)O)O.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC[N@H+]1C[C@@]2(CC[C@@H](C34[C@H]1[C@@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)CC(C1=O)C
• InChI: InChI=1S/C38H50N2O11.ClHO4/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37;2-1(3,4)5/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3;(H,2,3,4,5)/t19?,22-,23-,25+,26+,28?,29+,30?,31+,34-,35+,36-,37?,38+;/m1./s1
• InChIKey: YNUWZJZODPZEKK-WUGBWNEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S,8R,9R,10R,11R,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-{[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoyloxy]methyl}-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-11-ium perchlorate
• IUPAC Traditional name: (2R,3R,4S,5R,6S,8R,9R,10R,11R,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-{[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoyloxy]methyl}-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-11-ium perchlorate

Database IDs

• PubChem SID: 164273024
• PubChem CID: 52994237

CALCULATED PROPERTIES

• Acid pKa: 12.218985
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -3.1015139
• LogD (pH = 7.4): -1.9350423
• Log P: 0.31619206
• Molar Refractivity: 191.0264 cm^3
• Polarizability: 71.86236 Å^3
• Polar Surface Area: 162.57 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Genuine Natural Compounds