Glycoside
...
GD008968

Name:
PYRRHOCORICIN

Formula:
C113H179O34N33

Smiles:
CC[C@H](C)[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(N)=O)C(=O)OC(=O)[C@@]1(C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC(C)C)CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](N)C(C)C)[C@H](C)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O

Aglycone:
CCC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)OC(=O)C1(C(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(N)CC(C)C)CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)C)C(C)O

Sugarmoiety:
CC(=O)NC1C(O)OC(CO)C(O)C1O

Other Identifiers

Properties
HBA: 67 RingCount: 8
HBD: 44 FractionCSP3: 0.65
AlogP: -12.49 Num_rotatable_bonds: 70
MolWt: 2543.87 Num_heavy_atoms: 180
TPSA: 1093.39 NumAromaticRings: 2

Unique Aglycone
AD07093
Formula: C105H166O29N32

Smiles:
CCC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)OC(=O)C1(C(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(N)CC(C)C)CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)C)C(C)O
HBA: 61 RingCount: 7
HBD: 41 FractionCSP3: 0.64
AlogP: -10.46 Num_rotatable_bonds: 66
MolWt: 2340.68 Num_heavy_atoms: 166
TPSA: 1005.37 NumAromaticRings: 2

Sugarmoiety
SD00014

CC(=O)NC1C(O)OC(CO)C(O)C1O