(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-14-[(2-chloroacetyl)oxy]-11-ethyl-5,7-dihydroxy-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: 196751
• Molecular Formular: C36H48ClNO12
• Molecular Mass: 722.21882
• Monoisotopic Mass: 721.28650366
• SMILES: [C@@]123[C@H]4[C@@]([C@@H](C[C@@H]3OC)OC(=O)CCl)(CN([C@@H]1[C@@H]([C@@]1([C@H]3[C@H]([C@@]([C@H]([C@@H]1O)OC)(C[C@@H]23)O)OC(=O)c1ccccc1)OC(=O)C)[C@@H]4OC)CC)COC
• Canonical SMILES: COC[C@@]12CN(CC)[C@H]3[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)O)OC(=O)C)[C@H](C[C@H]1OC(=O)CCl)OC
• InChI: InChI=1S/C36H48ClNO12/c1-7-38-16-33(17-44-3)21(48-23(40)15-37)13-22(45-4)35-20-14-34(43)30(49-32(42)19-11-9-8-10-12-19)24(20)36(50-18(2)39,29(41)31(34)47-6)25(28(35)38)26(46-5)27(33)35/h8-12,20-22,24-31,41,43H,7,13-17H2,1-6H3/t20-,21-,22+,24?,25+,26+,27?,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1
• InChIKey: CLITZDLAUPSELL-GXIWWYPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-14-[(2-chloroacetyl)oxy]-11-ethyl-5,7-dihydroxy-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,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-14-[(2-chloroacetyl)oxy]-11-ethyl-5,7-dihydroxy-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: 164252661
• PubChem CID: 16398850

CALCULATED PROPERTIES

• Acid pKa: 12.539584
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -3.0289035
• LogD (pH = 7.4): -2.157861
• Log P: 0.43524882
• Molar Refractivity: 175.7094 cm^3
• Polarizability: 71.05391 Å^3
• Polar Surface Area: 159.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds