2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (19E,21E,23E,25E,27E,29E,31E)-33-(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
2.1.2 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/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+
2.1.3 InChI Key
GVEVTKSEPQUIJA-QQNUUWEYSA-N
2.1.4 Canonical SMILES
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O
2.1.5 Isomeric SMILES
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O
2.2 Create Date
