(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,8,14-tris(acetyloxy)-11-ethyl-7-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate

• ChemBase ID: 195708
• Molecular Formular: C38H51NO13
• Molecular Mass: 729.81044
• Monoisotopic Mass: 729.3360407
• SMILES: [C@@]123[C@H]4[C@@]([C@@H](C[C@@H]3OC)OC(=O)C)(CN(C1[C@H]([C@@]1([C@H]3[C@H]([C@@]([C@H]([C@@H]1O)OC)(C[C@@H]23)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)[C@@H]4OC)CC)COC
• Canonical SMILES: COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)OC(=O)C)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC
• InChI: InChI=1S/C38H51NO13/c1-9-39-17-35(18-45-5)24(49-19(2)40)15-25(46-6)37-23-16-36(51-20(3)41)32(50-34(44)22-13-11-10-12-14-22)26(23)38(52-21(4)42,31(43)33(36)48-8)27(30(37)39)28(47-7)29(35)37/h10-14,23-33,43H,9,15-18H2,1-8H3/t23-,24-,25+,26?,27+,28+,29?,30?,31+,32-,33+,35+,36-,37+,38-/m1/s1
• InChIKey: NVRARSGXIJPRDK-XHCWTCOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,8,14-tris(acetyloxy)-11-ethyl-7-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• IUPAC Traditional name: (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,8,14-tris(acetyloxy)-11-ethyl-7-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate

Database IDs

• PubChem SID: 164251618
• PubChem CID: 16398632

CALCULATED PROPERTIES

• Acid pKa: 12.908326
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -3.1251223
• LogD (pH = 7.4): -2.2540822
• Log P: 0.33903044
• Molar Refractivity: 180.1077 cm^3
• Polarizability: 73.02215 Å^3
• Polar Surface Area: 165.59 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds