Glycoside
...
GD003382

Name:
None

Formula:
C80H134O20N12

Smiles:
NCC[C@H](OC(=O)NC1CCCCC1)C(=O)N[C@@H]1C[C@H](N)[C@H](C[C@@H]2O[C@H](CN)[C@H](OC(=O)NC3CCCCC3)[C@H](OC(=O)NC3CCCCC3)[C@H]2OC(=O)NC2CCCCC2)[C@H](OC(=O)NC2CCCCC2)[C@H]1O[C@@H]1O[C@H](COC(=O)NC2CCCCC2)[C@H](OC(=O)NC2CCCCC2)[C@H](N)[C@H]1OC(=O)CC1CCCCC1

Aglycone:
CC1C(N)CC(NC(=O)C(CCN)OC(=O)NC2CCCCC2)C(O)C1OC(=O)NC1CCCCC1.COC(=O)NC1CCCCC1.O=C(O)CC1CCCCC1.O=C(O)NC1CCCCC1.O=C(O)NC1CCCCC1.O=C(O)NC1CCCCC1.O=C(O)NC1CCCCC1

Sugarmoiety:
NC1C(O)C(O)OC(CO)C1O.NCC1OC(O)C(O)C(O)O1

Other Identifiers

Properties
HBA: 32 RingCount: 11
HBD: 16 FractionCSP3: 0.89
AlogP: 9.23 Num_rotatable_bonds: 27
MolWt: 1584.02 Num_heavy_atoms: 112
TPSA: 455.48 NumAromaticRings: 0

Unique Aglycone
AD02813
Formula: C8H15O2N

Smiles:
COC(=O)NC1CCCCC1
HBA: 3 RingCount: 1
HBD: 1 FractionCSP3: 0.88
AlogP: 1.68 Num_rotatable_bonds: 1
MolWt: 157.21 Num_heavy_atoms: 11
TPSA: 38.33 NumAromaticRings: 0
AD03074
Formula: C25H45O6N5

Smiles:
CC1C(N)CC(NC(=O)C(CCN)OC(=O)NC2CCCCC2)C(O)C1OC(=O)NC1CCCCC1
HBA: 11 RingCount: 3
HBD: 8 FractionCSP3: 0.88
AlogP: 1.4 Num_rotatable_bonds: 8
MolWt: 511.66 Num_heavy_atoms: 36
TPSA: 178.03 NumAromaticRings: 0
AD03075
Formula: C8H14O2

Smiles:
O=C(O)CC1CCCCC1
HBA: 2 RingCount: 1
HBD: 1 FractionCSP3: 0.88
AlogP: 2.04 Num_rotatable_bonds: 2
MolWt: 142.2 Num_heavy_atoms: 10
TPSA: 37.3 NumAromaticRings: 0
AD03076
Formula: C7H13O2N

Smiles:
O=C(O)NC1CCCCC1
HBA: 3 RingCount: 1
HBD: 2 FractionCSP3: 0.86
AlogP: 1.59 Num_rotatable_bonds: 1
MolWt: 143.19 Num_heavy_atoms: 10
TPSA: 49.33 NumAromaticRings: 0

Sugarmoiety
SD00722

NC1C(O)C(O)OC(CO)C1O.NCC1OC(O)C(O)C(O)O1