Glycoside
...
GD011332

Name:
None

Formula:
C107H166O31N8P2S

Smiles:
CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CCCC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)O[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)[C@H]1NC(C)=O

Aglycone:
CC(O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OC(C)C(=O)NC(C)C(=O)O)C(=O)O.CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O

Sugarmoiety:
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O

Other Identifiers

Properties
HBA: 39 RingCount: 4
HBD: 16 FractionCSP3: 0.61
AlogP: 14.47 Num_rotatable_bonds: 68
MolWt: 2154.54 Num_heavy_atoms: 149
TPSA: 582.34 NumAromaticRings: 2

Unique Aglycone
AD08671
Formula: C36H50O15N6S

Smiles:
CC(O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OC(C)C(=O)NC(C)C(=O)O)C(=O)O
HBA: 21 RingCount: 2
HBD: 9 FractionCSP3: 0.5
AlogP: -0.95 Num_rotatable_bonds: 23
MolWt: 838.89 Num_heavy_atoms: 58
TPSA: 324.24 NumAromaticRings: 2
AD08672
Formula: C55H92O7P2

Smiles:
CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O
HBA: 7 RingCount: 0
HBD: 3 FractionCSP3: 0.6
AlogP: 18.44 Num_rotatable_bonds: 35
MolWt: 927.28 Num_heavy_atoms: 64
TPSA: 113.29 NumAromaticRings: 0

Sugarmoiety
SD00093

CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O