Glycoside
...
GD000661

Name:
None

Formula:
C97H108O36N10P2Cl4

Smiles:
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@H](C)O3)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCOC(=O)CCCC(P(=O)(O)O)P(=O)(O)O

Aglycone:
CC(C)CC(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)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(C)C(=O)OCOC(=O)CCCC(P(=O)(O)O)P(=O)(O)O.CC1OC(O)CC(C)(NCc2ccc(-c3ccc(Cl)cc3)cc2)C1O

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

Other Identifiers

Properties
HBA: 46 RingCount: 15
HBD: 25 FractionCSP3: 0.44
AlogP: 5.35 Num_rotatable_bonds: 27
MolWt: 2145.68 Num_heavy_atoms: 145
TPSA: 719.85 NumAromaticRings: 7

Unique Aglycone
AD00713
Formula: C70H76O29N9P2Cl3

Smiles:
CC(C)CC(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)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(C)C(=O)OCOC(=O)CCCC(P(=O)(O)O)P(=O)(O)O
HBA: 38 RingCount: 11
HBD: 21 FractionCSP3: 0.4
AlogP: 3.49 Num_rotatable_bonds: 18
MolWt: 1639.69 Num_heavy_atoms: 110
TPSA: 610.21 NumAromaticRings: 5
AD00714
Formula: C21H24O3NCl

Smiles:
CC1OC(O)CC(C)(NCc2ccc(-c3ccc(Cl)cc3)cc2)C1O
HBA: 4 RingCount: 3
HBD: 3 FractionCSP3: 0.4
AlogP: 3.34 Num_rotatable_bonds: 4
MolWt: 361.87 Num_heavy_atoms: 25
TPSA: 61.72 NumAromaticRings: 2

Sugarmoiety
SD00003

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