Glycoside
...
GD002534

Name:
CALICHEAMICIN BETA1 BR

Formula:
C56H76O21N3S4Br

Smiles:
COC(=O)NC1=C2C(=CCSSSC)[C@](O)(C#CC=CC#CC2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(Br)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C(O)C2OC2CC(OC)C(NC(C)C)CO2)CC1=O

Aglycone:
COC(=O)NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O.COC1CC(O)OCC1NC(C)C.COc1c(O)c(Br)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: 0.66
AlogP: 3.74 Num_rotatable_bonds: 22
MolWt: 1335.4 Num_heavy_atoms: 85
TPSA: 308.44 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
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
AD02412
Formula: C16H22O7NSBr

Smiles:
COc1c(O)c(Br)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC
HBA: 8 RingCount: 2
HBD: 4 FractionCSP3: 0.56
AlogP: 2.11 Num_rotatable_bonds: 5
MolWt: 452.32 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