Glycoside
...
GD022519

Name:
None

Formula:
C97H113O32N11Cl2

Smiles:
CCN(CC)CCCNC(=O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)cc21

Aglycone:
CC(C)CCCCCCC(N)=O.CCN(CC)CCCNC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2O)NC(=O)C(N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

Sugarmoiety:
CC(=O)NC1C(O)OC(CO)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 43 RingCount: 16
HBD: 25 FractionCSP3: 0.46
AlogP: 1.78 Num_rotatable_bonds: 25
MolWt: 1991.9 Num_heavy_atoms: 140
TPSA: 657.45 NumAromaticRings: 7

Unique Aglycone
AD00631
Formula: C10H21ON

Smiles:
CC(C)CCCCCCC(N)=O
HBA: 2 RingCount: 0
HBD: 2 FractionCSP3: 0.9
AlogP: 2.47 Num_rotatable_bonds: 7
MolWt: 171.28 Num_heavy_atoms: 12
TPSA: 43.09 NumAromaticRings: 0
AD13513
Formula: C67H61O17N9Cl2

Smiles:
CCN(CC)CCCNC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2O)NC(=O)C(N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
HBA: 26 RingCount: 13
HBD: 16 FractionCSP3: 0.25
AlogP: 5.75 Num_rotatable_bonds: 7
MolWt: 1311.15 Num_heavy_atoms: 93
TPSA: 402.26 NumAromaticRings: 7

Sugarmoiety
SD00201

CC(=O)NC1C(O)OC(CO)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O