Glycoside
...
GD001871

Name:
None

Formula:
C87H101O26N15Cl2

Smiles:
CN[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)NC(C(=O)N[C@H](C(=O)NC(=O)CNC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](N)CCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC(=O)CNC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(N)CCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

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

Other Identifiers

Properties
HBA: 41 RingCount: 14
HBD: 28 FractionCSP3: 0.42
AlogP: -0.55 Num_rotatable_bonds: 24
MolWt: 1819.73 Num_heavy_atoms: 128
TPSA: 665.39 NumAromaticRings: 7

Unique Aglycone
AD01831
Formula: C81H91O21N15Cl2

Smiles:
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC(=O)CNC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(N)CCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 36 RingCount: 13
HBD: 25 FractionCSP3: 0.38
AlogP: 1.97 Num_rotatable_bonds: 21
MolWt: 1657.59 Num_heavy_atoms: 117
TPSA: 586.24 NumAromaticRings: 7

Sugarmoiety
SD00003

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