perchloric acid [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

• ChemBase ID: 205989
• Molecular Formular: C37H51ClN2O14
• Molecular Mass: 783.25884
• Monoisotopic Mass: 782.302882
• SMILES: [C@@]12([C@@]3([C@@H]4[C@H]([C@@]56C1N(C[C@]([C@H]5[C@@H]2OC)(COC(=O)c1c(N2C(=O)C[C@@H](C2=O)C)cccc1)CC[C@@H]6OC)CC)C[C@@H]([C@@H]4OC)[C@H](C3)OC)O)O.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C
• InChI: InChI=1S/C37H50N2O10.ClHO4/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;2-1(3,4)5/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;(H,2,3,4,5)/t19-,21+,22+,24-,25-,27?,28-,29?,30-,33?,34-,35+,36-,37-;/m0./s1
• InChIKey: ZSZKVKDMEVSTEU-UMBVKVALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: perchloric acid [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• IUPAC Traditional name: perchloric acid [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Database IDs

• PubChem SID: 164261899
• PubChem CID: 52993991

CALCULATED PROPERTIES

• Acid pKa: 12.219123
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -2.8995128
• LogD (pH = 7.4): -1.7330413
• Log P: 0.5181931
• Molar Refractivity: 175.6092 cm^3
• Polarizability: 69.96433 Å^3
• Polar Surface Area: 144.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HClO4
• Classification: Genuine Natural Compounds