Glycoside
...
GD015782

Name:
None

Formula:
C81H92O26N10Cl2

Smiles:
CCC(CC)N[C@H](CC(C)C)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)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(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)(Nc3ccc(OC)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CCC(CC)NC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.COc1ccc(NC2(C)CC(O)OC(C)C2O)cc1

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

Other Identifiers

Properties
HBA: 36 RingCount: 13
HBD: 21 FractionCSP3: 0.43
AlogP: 2.94 Num_rotatable_bonds: 21
MolWt: 1668.56 Num_heavy_atoms: 117
TPSA: 554.83 NumAromaticRings: 6

Unique Aglycone
AD03000
Formula: C61H63O18N9Cl2

Smiles:
CCC(CC)NC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 27 RingCount: 10
HBD: 17 FractionCSP3: 0.34
AlogP: 3.07 Num_rotatable_bonds: 13
MolWt: 1257.1 Num_heavy_atoms: 88
TPSA: 435.96 NumAromaticRings: 5
AD03262
Formula: C14H21O4N

Smiles:
COc1ccc(NC2(C)CC(O)OC(C)C2O)cc1
HBA: 5 RingCount: 2
HBD: 3 FractionCSP3: 0.57
AlogP: 1.35 Num_rotatable_bonds: 3
MolWt: 267.32 Num_heavy_atoms: 19
TPSA: 70.95 NumAromaticRings: 1

Sugarmoiety
SD00003

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