Glycoside
...
GD038751

Name:
calicheamicin alpha3i

Formula:
C47H59O19N2S4I

Smiles:
COC(=O)NC1=C2C(=CCSSSC)[C@](O)(C#CC=CC#C[C@H]2O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H](O)[C@@H]2O)CC1=O

Aglycone:
COC(=O)NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O.COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 6
HBD: 8 FractionCSP3: 0.6
AlogP: 2.43 Num_rotatable_bonds: 17
MolWt: 1211.16 Num_heavy_atoms: 73
TPSA: 288.95 NumAromaticRings: 1

Unique Aglycone
AD01088
Formula: C18H17O5NS3

Smiles:
COC(=O)NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O
HBA: 6 RingCount: 2
HBD: 3 FractionCSP3: 0.33
AlogP: 1.82 Num_rotatable_bonds: 5
MolWt: 423.54 Num_heavy_atoms: 27
TPSA: 95.86 NumAromaticRings: 0
AD01089
Formula: C16H22O7NSI

Smiles:
COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC
HBA: 8 RingCount: 2
HBD: 4 FractionCSP3: 0.56
AlogP: 1.95 Num_rotatable_bonds: 5
MolWt: 499.32 Num_heavy_atoms: 26
TPSA: 120.47 NumAromaticRings: 1

Sugarmoiety
SD00307

CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1O