Glycoside
GD013079
Name:
NoneFormula:
C49H50O19N9PS2Smiles:
N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCC#Cc5cccc(CON=c6ccn([C@@H]7O[C@H](COP(=O)(O)O)[C@H](O)[C@H]7O)c(=O)[nH]6)c5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)OAglycone:
COP(=O)(O)O.N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCC#Cc5cccc(CON=c6cc[nH]c(=O)[nH]6)c5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.29 |
| AlogP: | 2.27 | Num_rotatable_bonds: | 21 |
| MolWt: | 1164.09 | Num_heavy_atoms: | 80 |
| TPSA: | 444.69 | NumAromaticRings: | 5 |
Unique Aglycone
AD00079
Formula: CH5O4P
Smiles:
COP(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.02 | Num_heavy_atoms: | 6 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
AD03500
Formula: C44H41O12N9S2
Smiles:
N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCC#Cc5cccc(CON=c6cc[nH]c(=O)[nH]6)c5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O| HBA: | 21 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.2 |
| AlogP: | 4.07 | Num_rotatable_bonds: | 17 |
| MolWt: | 952.0 | Num_heavy_atoms: | 67 |
| TPSA: | 339.1 | NumAromaticRings: | 5 |
