Glycoside
...
GD115374

Name:
Dechloro-Balhimycin V

Formula:
C73H86O26N10

Smiles:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(=O)C(C)O2)Oc2ccc(cc2)C1O

Aglycone:
CC1OC(O)CC(C)(N)C1=O.CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)C1O

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 36 RingCount: 13
HBD: 21 FractionCSP3: 0.45
AlogP: 5.55 Num_rotatable_bonds: 15
MolWt: 1519.54 Num_heavy_atoms: 109
TPSA: 590.58 NumAromaticRings: 5

Unique Aglycone
AD45629
Formula: C7H13O3N

Smiles:
CC1OC(O)CC(C)(N)C1=O
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 0.86
AlogP: -0.6 Num_rotatable_bonds: 0
MolWt: 159.18 Num_heavy_atoms: 11
TPSA: 72.55 NumAromaticRings: 0
AD45630
Formula: C60H65O19N9

Smiles:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)C1O
HBA: 28 RingCount: 11
HBD: 17 FractionCSP3: 0.35
AlogP: 7.63 Num_rotatable_bonds: 10
MolWt: 1216.22 Num_heavy_atoms: 88
TPSA: 470.11 NumAromaticRings: 5

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O