Glycoside
...
GD139081

Name:
N-[24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)-18,30,39-tris(1-hydroxyethyl)-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-(7-methylocta-2,4-dienamido)butanediamide

Formula:
C126H164O45N21Cl

Smiles:
CC(C)CC=CC=CC(O)=NC(CC(=N)O)C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC(CCCN)C(O)=NC(C(C)O)C(O)=NC(c2ccc(O)cc2)C(O)=NC(c2ccc(O)cc2)C(O)=NC(C(C)O)C(O)=NC(Cc2ccccc2)C(O)=NC(CCCN)C(O)=NC(c2ccc(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)cc2)C(O)=NC(C(C)O)C(O)=NC(c2ccc(O)cc2)C(O)=NCC(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(c2ccc(O)c(Cl)c2)C(=O)OC1C(=N)O

Aglycone:
CC(C)CC=CC=CC(O)=NC(CC(=N)O)C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC(CCCN)C(O)=NC(C(C)O)C(O)=NC(c2ccc(O)cc2)C(O)=NC(c2ccc(O)cc2)C(O)=NC(C(C)O)C(O)=NC(Cc2ccccc2)C(O)=NC(CCCN)C(O)=NC(c2ccc(O)cc2)C(O)=NC(C(C)O)C(O)=NC(c2ccc(O)cc2)C(O)=NCC(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(c2ccc(O)c(Cl)c2)C(=O)OC1C(=N)O

Sugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 66 RingCount: 11
HBD: 43 FractionCSP3: 0.47
AlogP: 6.86 Num_rotatable_bonds: 38
MolWt: 2716.24 Num_heavy_atoms: 192
TPSA: 1140.05 NumAromaticRings: 7

Unique Aglycone
AD53022
Formula: C108H134O30N21Cl

Smiles:
CC(C)CC=CC=CC(O)=NC(CC(=N)O)C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC(CCCN)C(O)=NC(C(C)O)C(O)=NC(c2ccc(O)cc2)C(O)=NC(c2ccc(O)cc2)C(O)=NC(C(C)O)C(O)=NC(Cc2ccccc2)C(O)=NC(CCCN)C(O)=NC(c2ccc(O)cc2)C(O)=NC(C(C)O)C(O)=NC(c2ccc(O)cc2)C(O)=NCC(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(c2ccc(O)c(Cl)c2)C(=O)OC1C(=N)O
HBA: 51 RingCount: 8
HBD: 34 FractionCSP3: 0.38
AlogP: 13.74 Num_rotatable_bonds: 29
MolWt: 2229.82 Num_heavy_atoms: 159
TPSA: 902.6 NumAromaticRings: 7

Sugarmoiety
SD00673

OCC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O