Glycoside
GD038648
Name:
1,3-bis-([3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propyl-amino]-carbonyloxy)-2-amino-propaneFormula:
C51H79O22N11Smiles:
NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc([N+](=O)[O-])c2)CC1)COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc([N+](=O)[O-])c2)CC1Aglycone:
NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O)cc([N+](=O)[O-])c2)CC1)COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O)cc([N+](=O)[O-])c2)CC1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.69 |
| AlogP: | -4.4 | Num_rotatable_bonds: | 30 |
| MolWt: | 1198.25 | Num_heavy_atoms: | 84 |
| TPSA: | 458.88 | NumAromaticRings: | 2 |
Unique Aglycone
AD24085
Formula: C39H59O12N11
Smiles:
NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O)cc([N+](=O)[O-])c2)CC1)COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O)cc([N+](=O)[O-])c2)CC1| HBA: | 23 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.59 |
| AlogP: | 0.65 | Num_rotatable_bonds: | 24 |
| MolWt: | 873.97 | Num_heavy_atoms: | 62 |
| TPSA: | 300.58 | NumAromaticRings: | 2 |
