Glycoside
...
GD157135

Name:
colubricidin a

Formula:
C99H156O42N5Cl3

Smiles:
CC1CCC(O)CC(O)CC(O)CC=CC(=O)OC(C(C)C(O)C(C)C(O)C(C)C(C)OC2CC(OC(=O)C3=C(N)C(C(=O)O)N(O)C=C3)C(NC(=O)c3c(Cl)c(Cl)c(Cl)n3C)C(C)O2)C(C)C2OC2C(O)CCCC(O)C(C)C(O)CC(O)C(C)C2CC(O)C(O)C(O)(CC1OC1C(O)C(C)OC(OC3C(O)OC(C)C(OC4OC(C)C(O)C(OC5CC(O)C(O)C(C)O5)C4O)C3OC3CC(O)C(N)C(C)O3)C1O)O2

Aglycone:
CC1CCC(O)CC(O)CC(O)CC=CC(=O)OC(C(C)C(O)C(C)C(O)C(C)C(C)OC2CC(OC(=O)C3=C(N)C(C(=O)O)N(O)C=C3)C(NC(=O)c3c(Cl)c(Cl)c(Cl)n3C)C(C)O2)C(C)C2OC2C(O)CCCC(O)C(C)C(O)CC(O)C(C)C2CC(O)C(O)C(O)(CC1O)O2.CC1OC(O)CC(O)C1N

Sugarmoiety:
CC1OC(OC2C(O)C(C)OC(OC3C(C)OC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C2O)CC(O)C1O

Other Identifiers

Properties
HBA: 47 RingCount: 11
HBD: 27 FractionCSP3: 0.85
AlogP: -1.89 Num_rotatable_bonds: 23
MolWt: 2158.66 Num_heavy_atoms: 146
TPSA: 736.56 NumAromaticRings: 1

Unique Aglycone
AD54697
Formula: C69H105O25N4Cl3

Smiles:
CC1CCC(O)CC(O)CC(O)CC=CC(=O)OC(C(C)C(O)C(C)C(O)C(C)C(C)OC2CC(OC(=O)C3=C(N)C(C(=O)O)N(O)C=C3)C(NC(=O)c3c(Cl)c(Cl)c(Cl)n3C)C(C)O2)C(C)C2OC2C(O)CCCC(O)C(C)C(O)CC(O)C(C)C2CC(O)C(O)C(O)(CC1O)O2
HBA: 29 RingCount: 6
HBD: 18 FractionCSP3: 0.79
AlogP: 1.83 Num_rotatable_bonds: 13
MolWt: 1460.93 Num_heavy_atoms: 98
TPSA: 476.63 NumAromaticRings: 1
AD54698
Formula: C6H13O3N

Smiles:
CC1OC(O)CC(O)C1N
HBA: 4 RingCount: 1
HBD: 4 FractionCSP3: 1.0
AlogP: -1.2 Num_rotatable_bonds: 0
MolWt: 147.17 Num_heavy_atoms: 10
TPSA: 75.71 NumAromaticRings: 0

Sugarmoiety
SD07915

CC1OC(OC2C(O)C(C)OC(OC3C(C)OC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C2O)CC(O)C1O