Glycoside
GD035790
Name:
NoneFormula:
C49H63O11N9S2Smiles:
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(NCCCCNC(=O)CCCCCN4C(=CC=CC=CC5=[N+](CC)c6cc(S(=O)(=O)O)ccc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)[O-])ccc54)ncnc32)[C@H](O)[C@H]1OAglycone:
CCNC=O.CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCCNc3ncnc4c3N=C[N]4)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccc(S(=O)(=O)O)cc21Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.47 |
| AlogP: | 4.49 | Num_rotatable_bonds: | 21 |
| MolWt: | 1018.23 | Num_heavy_atoms: | 71 |
| TPSA: | 281.34 | NumAromaticRings: | 4 |
Unique Aglycone
AD00170
Formula: C3H7ON
Smiles:
CCNC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 2 |
| MolWt: | 73.09 | Num_heavy_atoms: | 5 |
| TPSA: | 29.1 | NumAromaticRings: | 0 |
AD22624
Formula: C42H51O7N8S2
Smiles:
CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCCNc3ncnc4c3N=C[N]4)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccc(S(=O)(=O)O)cc21| HBA: | 15 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.4 |
| AlogP: | 6.3 | Num_rotatable_bonds: | 18 |
| MolWt: | 844.05 | Num_heavy_atoms: | 59 |
| TPSA: | 211.19 | NumAromaticRings: | 3 |
