Glycoside
...
GD148859

Name:
4-[({[({1-[(1-{[1-({1-[(5-amino-1-{[6-amino-1-(2-{[1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-1-oxohexan-2-yl]carbamoyl}pentyl)carbamoyl]-2-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}propyl}carbamoyl)ethyl]carbamoyl}-2-carbamoylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]-4-(4-carboxy-2-{3-hydroxy-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}butanamido)butanoic acid

Formula:
C88H140O37N20

Smiles:
CCC(C)C(N=C(O)C(Cc1ccc(O)cc1)N=C(O)C1CCCN1C(=O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(N=C(O)C(C)N=C(O)C(CC(=N)O)N=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(CCC(=O)O)N=C(O)C(CCC(=O)O)N=C(O)C(CO)N=C(O)C1CCC(O)=N1)C(C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1N=C(C)O)C(O)=NC(CC(C)C)C(=O)O

Aglycone:
CCC(C)C(N=C(O)C(Cc1ccc(O)cc1)N=C(O)C1CCCN1C(=O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(N=C(O)C(C)N=C(O)C(CC(=N)O)N=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(CCC(=O)O)N=C(O)C(CCC(=O)O)N=C(O)C(CO)N=C(O)C1CCC(O)=N1)C(C)O)C(O)=NC(CC(C)C)C(=O)O

Sugarmoiety:
CC(O)=NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 57 RingCount: 5
HBD: 34 FractionCSP3: 0.69
AlogP: 0.97 Num_rotatable_bonds: 62
MolWt: 2070.19 Num_heavy_atoms: 145
TPSA: 968.76 NumAromaticRings: 1

Unique Aglycone
AD59549
Formula: C74H117O27N19

Smiles:
CCC(C)C(N=C(O)C(Cc1ccc(O)cc1)N=C(O)C1CCCN1C(=O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(N=C(O)C(C)N=C(O)C(CC(=N)O)N=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(CCC(=O)O)N=C(O)C(CCC(=O)O)N=C(O)C(CO)N=C(O)C1CCC(O)=N1)C(C)O)C(O)=NC(CC(C)C)C(=O)O
HBA: 46 RingCount: 3
HBD: 28 FractionCSP3: 0.65
AlogP: 4.33 Num_rotatable_bonds: 55
MolWt: 1704.86 Num_heavy_atoms: 120
TPSA: 798.1 NumAromaticRings: 1

Sugarmoiety
SD06540

CC(O)=NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O