Glycoside
...
GD023959

Name:
None

Formula:
C130H165O36N29Cl2

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)N[C@H](C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCc4cn(CCCNC(=O)CC[C@H](NC(=O)c5cc6cc(c5)CN(C(=O)[C@H](Cc5c[nH]cn5)NC(C)=O)CCCN(C(=O)[C@H](Cc5c[nH]cn5)NC(C)=O)CCCN(C(=O)[C@H](Cc5c[nH]cn5)NC(C)=O)C6)C(N)=O)nn4)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)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(N)C1O.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCCCOCCOCCOCCCNC(=O)CCc4cn(CCCNC(=O)CCC(NC(=O)c5cc6cc(c5)CN(C(=O)C(Cc5c[nH]cn5)NC(C)=O)CCCN(C(=O)C(Cc5c[nH]cn5)NC(C)=O)CCCN(C(=O)C(Cc5c[nH]cn5)NC(C)=O)C6)C(N)=O)nn4)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

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

Other Identifiers

Properties
HBA: 65 RingCount: 18
HBD: 32 FractionCSP3: 0.49
AlogP: -1.43 Num_rotatable_bonds: 52
MolWt: 2756.8 Num_heavy_atoms: 195
TPSA: 945.35 NumAromaticRings: 10

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
AD16057
Formula: C117H142O29N28Cl2

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)NCCCOCCOCCOCCCNC(=O)CCc4cn(CCCNC(=O)CCC(NC(=O)c5cc6cc(c5)CN(C(=O)C(Cc5c[nH]cn5)NC(C)=O)CCCN(C(=O)C(Cc5c[nH]cn5)NC(C)=O)CCCN(C(=O)C(Cc5c[nH]cn5)NC(C)=O)C6)C(N)=O)nn4)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 57 RingCount: 16
HBD: 27 FractionCSP3: 0.43
AlogP: 0.86 Num_rotatable_bonds: 47
MolWt: 2451.47 Num_heavy_atoms: 174
TPSA: 821.72 NumAromaticRings: 10

Sugarmoiety
SD00003

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