Glycoside
...
GD119932

Name:
N'-[24-chloro-16-(1-hydroxyethyl)-19-[methoxy({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl})methyl]-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxo-3-(propan-2-yl)-tetracosahydropyrido[2,1-c]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-4-yl]-4-(2-{2-[2-(2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienamido)acetamido]-3-hydroxy-2-methylbutanamido}but-2-enamido)-2,2,3-trimethylpentanediamide

Formula:
C75H115O25N12Cl

Smiles:
CC=C(N=C(O)C(C)(N=C(O)CN=C(O)C(C)(O)C(O)C=CC(C)=CC(C)CC)C(C)O)C(O)=NC(C(O)=NC1C(O)=NC(COC)C(O)=NCC(O)=NC(C)C(=O)N(C)C(C(C)O)C(O)=NC(C(OC)c2ccc(OC3OC(C)C(O)C(O)C3O)cc2)C(=O)N2CCC(Cl)CC2C(=O)OC1C(C)C)C(C)C(C)(C)C(=N)O

Aglycone:
CC=C(N=C(O)C(C)(N=C(O)CN=C(O)C(C)(O)C(O)C=CC(C)=CC(C)CC)C(C)O)C(O)=NC(C(O)=NC1C(O)=NC(COC)C(O)=NCC(O)=NC(C)C(=O)N(C)C(C(C)O)C(O)=NC(C(OC)c2ccc(O)cc2)C(=O)N2CCC(Cl)CC2C(=O)OC1C(C)C)C(C)C(C)(C)C(=N)O

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 37 RingCount: 4
HBD: 18 FractionCSP3: 0.66
AlogP: 4.99 Num_rotatable_bonds: 28
MolWt: 1608.25 Num_heavy_atoms: 112
TPSA: 582.84 NumAromaticRings: 1

Unique Aglycone
AD48130
Formula: C69H105O21N12Cl

Smiles:
CC=C(N=C(O)C(C)(N=C(O)CN=C(O)C(C)(O)C(O)C=CC(C)=CC(C)CC)C(C)O)C(O)=NC(C(O)=NC1C(O)=NC(COC)C(O)=NCC(O)=NC(C)C(=O)N(C)C(C(C)O)C(O)=NC(C(OC)c2ccc(O)cc2)C(=O)N2CCC(Cl)CC2C(=O)OC1C(C)C)C(C)C(C)(C)C(=N)O
HBA: 33 RingCount: 3
HBD: 16 FractionCSP3: 0.63
AlogP: 6.49 Num_rotatable_bonds: 26
MolWt: 1462.1 Num_heavy_atoms: 102
TPSA: 523.92 NumAromaticRings: 1

Sugarmoiety
SD00076

CC1OC(O)C(O)C(O)C1O