methyl 33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl}-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate

• ChemBase ID: 130503
• Molecular Formular: C60H88N2O19
• Molecular Mass: 1141.34272
• Monoisotopic Mass: 1140.59812861
• SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC1CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(/C=C/C=C\C=C\C=C\C=C\C=C\C=C\1)C)C(C)CCC(CC(=O)c1ccc(cc1)NC)O)O)O)O)O)O)O)O)C(=O)OC)O)N)O
• Canonical SMILES: CNc1ccc(cc1)C(=O)CC(CCC(C1OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(O2)CC(/C=C/C=C/C=C/C=C/C=C/C=C\C=C\C1C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)OC)C)O
• InChI: InChI=1S/C60H88N2O19/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-48(79-59-56(74)54(61)55(73)38(3)78-59)33-51-53(58(75)77-5)50(71)35-60(76,81-51)34-47(69)30-45(67)28-43(65)26-42(64)27-44(66)29-46(68)32-52(72)80-57(36)37(2)20-25-41(63)31-49(70)39-21-23-40(62-4)24-22-39/h6-19,21-24,36-38,41-43,45-48,50-51,53-57,59,62-65,67-69,71,73-74,76H,20,25-35,61H2,1-5H3/t36?,37?,38-,41?,42?,43?,45?,46?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59+,60?/m1/s1
• InChIKey: GVEVTKSEPQUIJA-AKZXFYOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl}-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
• IUPAC Traditional name: methyl 33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl}-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
• Synonyms: Mepartricin

Database IDs

• CAS Number: 62534-68-3
• PubChem SID: 162224782
• PubChem CID: 71308315; 6479653
• ATC CODE: D01AA06; G04CX03; G01AA09; A01AB16
• Chemspider ID: 21106342
• Wikipedia Title: Mepartricin

CALCULATED PROPERTIES

• Acid pKa: 11.827226
• H Acceptors: 19
• H Donor: 12
• LogD (pH = 5.5): -1.7567728
• LogD (pH = 7.4): -0.52418745
• Log P: 1.1796814
• Molar Refractivity: 308.5865 cm^3
• Polarizability: 118.63485 Å^3
• Polar Surface Area: 354.78 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false