Glycoside
...
GD033000

Name:
None

Formula:
C115H127O35N13Cl2

Smiles:
C#CCOc1cc(OCC#C)cc(C(=O)NCCOc2cc(OCCNC(=O)c3cc(OCC#C)cc(OCC#C)c3)cc(C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H]3NC(=O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5C[C@@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)c2)c1

Aglycone:
C#CCOc1cc(OCC#C)cc(C(=O)NCCOc2cc(OCCNC(=O)c3cc(OCC#C)cc(OCC#C)c3)cc(C(=O)NCCCOCCOCCOCCCNC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)Oc6cc5cc(c6O)Oc5ccc(cc5Cl)C4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)c2)c1.CC1OC(O)CC(C)(N)C1O

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

Other Identifiers

Properties
HBA: 48 RingCount: 15
HBD: 24 FractionCSP3: 0.41
AlogP: 3.06 Num_rotatable_bonds: 46
MolWt: 2298.22 Num_heavy_atoms: 163
TPSA: 692.66 NumAromaticRings: 8

Unique Aglycone
AD00183
Formula: C7H15O3N

Smiles:
CC1OC(O)CC(C)(N)C1O
HBA: 4 RingCount: 1
HBD: 4 FractionCSP3: 1.0
AlogP: -0.81 Num_rotatable_bonds: 0
MolWt: 161.2 Num_heavy_atoms: 11
TPSA: 75.71 NumAromaticRings: 0
AD21096
Formula: C102H104O28N12Cl2

Smiles:
C#CCOc1cc(OCC#C)cc(C(=O)NCCOc2cc(OCCNC(=O)c3cc(OCC#C)cc(OCC#C)c3)cc(C(=O)NCCCOCCOCCOCCCNC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)Oc6cc5cc(c6O)Oc5ccc(cc5Cl)C4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)c2)c1
HBA: 40 RingCount: 13
HBD: 19 FractionCSP3: 0.33
AlogP: 5.35 Num_rotatable_bonds: 41
MolWt: 1992.89 Num_heavy_atoms: 142
TPSA: 569.03 NumAromaticRings: 8

Sugarmoiety
SD00003

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