Glycoside
GD148289
Name:
{[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1λâ¶-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acidFormula:
C38H51O12N3S2Smiles:
CCCCC1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(N=C(O)NC3OC(COS(=O)(=O)O)C(O)C(OCc4ccccc4)C3O)c2)C1OAglycone:
CCCCC1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(N=C(N)O)c2)C1O.COS(=O)(=O)O.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | 3.61 | Num_rotatable_bonds: | 14 |
| MolWt: | 805.97 | Num_heavy_atoms: | 55 |
| TPSA: | 224.75 | NumAromaticRings: | 3 |
Unique Aglycone
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD59349
Formula: C25H35O4N3S
Smiles:
CCCCC1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(N=C(N)O)c2)C1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.48 |
| AlogP: | 4.12 | Num_rotatable_bonds: | 7 |
| MolWt: | 473.64 | Num_heavy_atoms: | 33 |
| TPSA: | 116.22 | NumAromaticRings: | 2 |
