Glycoside
...
GD004055

Name:
ESPERAMICIN P

Formula:
C59H80O22N4S5

Smiles:
C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O[C@@H]1C[C@H](O[C@@H]2C(=O)C(NC(=O)OC)=C3C(=CCSSSSC)[C@@]2(O)C#CC=CC#C[C@H]3O[C@@H]2O[C@H](C)[C@H](NO[C@@H]3C[C@H](O)[C@H](SC)[C@H](C)O3)[C@H](O)[C@H]2O[C@@H]2C[C@H](OC)[C@H](NC(C)C)CO2)O[C@H](C)[C@H]1O

Aglycone:
C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O.COC(=O)NC1=C2C(=CCSSSSC)C(O)(C#CC=CC#CC2O)C(O)C1=O.COC1CC(O)OCC1NC(C)C.CSC1C(O)CC(ON)OC1C

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

Other Identifiers

Properties
HBA: 26 RingCount: 7
HBD: 8 FractionCSP3: 0.63
AlogP: 4.06 Num_rotatable_bonds: 26
MolWt: 1357.63 Num_heavy_atoms: 90
TPSA: 326.54 NumAromaticRings: 1

Unique Aglycone
AD02411
Formula: C9H19O3N

Smiles:
COC1CC(O)OCC1NC(C)C
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 1.0
AlogP: 0.11 Num_rotatable_bonds: 3
MolWt: 189.26 Num_heavy_atoms: 13
TPSA: 50.72 NumAromaticRings: 0
AD03593
Formula: C13H15O6N

Smiles:
C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O
HBA: 7 RingCount: 1
HBD: 2 FractionCSP3: 0.23
AlogP: 1.5 Num_rotatable_bonds: 6
MolWt: 281.26 Num_heavy_atoms: 20
TPSA: 94.09 NumAromaticRings: 1
AD03594
Formula: C18H17O6NS4

Smiles:
COC(=O)NC1=C2C(=CCSSSSC)C(O)(C#CC=CC#CC2O)C(O)C1=O
HBA: 7 RingCount: 2
HBD: 4 FractionCSP3: 0.33
AlogP: 1.44 Num_rotatable_bonds: 6
MolWt: 471.6 Num_heavy_atoms: 29
TPSA: 116.09 NumAromaticRings: 0
AD03595
Formula: C7H15O3NS

Smiles:
CSC1C(O)CC(ON)OC1C
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 1.0
AlogP: 0.1 Num_rotatable_bonds: 2
MolWt: 193.27 Num_heavy_atoms: 12
TPSA: 64.71 NumAromaticRings: 0

Sugarmoiety
SD00813

CC1OC(O)C(O)C(O)C1O.CC1OC(O)CC(O)C1O