Glycoside
...
GD022227

Name:
None

Formula:
C60H92O19N7Cl

Smiles:
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)NCCCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O

Aglycone:
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(OC(=O)NCCc2ccccc2Cl)C1(C)O.O=C(O)NCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Sugarmoiety:
COC1(C)CC(O)OC(C)C1O

Other Identifiers

Properties
HBA: 26 RingCount: 5
HBD: 6 FractionCSP3: 0.73
AlogP: 6.29 Num_rotatable_bonds: 20
MolWt: 1238.87 Num_heavy_atoms: 86
TPSA: 331.66 NumAromaticRings: 2

Unique Aglycone
AD01371
Formula: C12H14O7N4

Smiles:
O=C(O)NCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
HBA: 11 RingCount: 1
HBD: 3 FractionCSP3: 0.33
AlogP: 1.28 Num_rotatable_bonds: 8
MolWt: 326.27 Num_heavy_atoms: 23
TPSA: 164.71 NumAromaticRings: 1
AD06520
Formula: C40H66O10N3Cl

Smiles:
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(OC(=O)NCCc2ccccc2Cl)C1(C)O
HBA: 13 RingCount: 3
HBD: 5 FractionCSP3: 0.79
AlogP: 3.61 Num_rotatable_bonds: 8
MolWt: 772.42 Num_heavy_atoms: 53
TPSA: 170.49 NumAromaticRings: 1

Sugarmoiety
SD00005

COC1(C)CC(O)OC(C)C1O