CAS 62534-68-3|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-...

General Information

Structure

Molecular Formula

C₆₀H₈₈N₂O₁₉

Molecular Mass

1141.34272

Exact Mass

1140.59812861

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

11.827226

H Acceptors

H Donor

LogD (pH = 5.5)

-1.7567728

LogD (pH = 7.4)

-0.52418745

Log P

1.1796814

Molar Refractivity

308.5865

Polarizability

118.63485

Polar Surface Area

354.78

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

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

IUPAC name

Names and Identifiers

Registration numbers

ATC CODE

D01AA06G01AA09G04CX03A01AB16

Wikipedia Title

Mepartricin

CAS Number

62534-68-3

Chemspider ID