Glycoside
...
GD123052

Name:
10-(4-aminobutyl)-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-19-(3-phenyl-2-{[(2,3,5-trihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]amino}propanamido)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

Formula:
C61H86O20N10S2

Smiles:
CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(Cc2ccccc2)NCC2(O)OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)=NC(Cc2ccccc2)C(O)=NC(Cc2c[nH]c3ccccc23)C(O)=NC(CCCCN)C(O)=NC(C(C)O)C(O)=N1

Aglycone:
CNC(Cc1ccccc1)C(O)=NC1CSSCC(C(O)=NC(CO)C(C)O)N=C(O)C(C(C)O)N=C(O)C(CCCCN)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc2ccccc2)N=C1O

Sugarmoiety:
OCC1OC(OC2C(O)COC(O)(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 30 RingCount: 7
HBD: 21 FractionCSP3: 0.56
AlogP: 0.33 Num_rotatable_bonds: 23
MolWt: 1343.54 Num_heavy_atoms: 93
TPSA: 511.96 NumAromaticRings: 4

Unique Aglycone
AD49635
Formula: C50H68O10N10S2

Smiles:
CNC(Cc1ccccc1)C(O)=NC1CSSCC(C(O)=NC(CO)C(C)O)N=C(O)C(C(C)O)N=C(O)C(CCCCN)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc2ccccc2)N=C1O
HBA: 20 RingCount: 5
HBD: 14 FractionCSP3: 0.46
AlogP: 5.34 Num_rotatable_bonds: 18
MolWt: 1033.29 Num_heavy_atoms: 72
TPSA: 342.66 NumAromaticRings: 4

Sugarmoiety
SD00867

OCC1OC(OC2C(O)COC(O)(O)C2O)C(O)C(O)C1O