Glycoside
...
GD001046

Name:
CALICHEAMICIN GAMMA1 I

Formula:
C55H74O21N3S4I

Smiles:
CCN[C@@H]1CO[C@H](O[C@H]2[C@H](O[C@@H]3C#CC=CC#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3C4=CCSSSC)O[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]2O)C[C@H]1OC

Aglycone:
CCNC1COC(O)CC1OC.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: 24 RingCount: 7
HBD: 8 FractionCSP3: 0.65
AlogP: 3.2 Num_rotatable_bonds: 22
MolWt: 1368.37 Num_heavy_atoms: 84
TPSA: 308.44 NumAromaticRings: 1

Unique Aglycone
AD01087
Formula: C8H17O3N

Smiles:
CCNC1COC(O)CC1OC
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 1.0
AlogP: -0.28 Num_rotatable_bonds: 3
MolWt: 175.23 Num_heavy_atoms: 12
TPSA: 50.72 NumAromaticRings: 0
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