Glycoside
GD115860
Name:
{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl butanoateFormula:
C38H59O15N3Smiles:
CCCC(=O)OCC1OC(OC2C(Oc3ccc(C4CC(O)=NCCCN(C(=O)CCC)CC(OC(C)=O)CCN4)cc3)OC(C)C(O)C2O)C(O)C(O)C1OAglycone:
CCCC(=O)N1CCCN=C(O)CC(c2ccc(O)cc2)NCCC(OC(C)=O)C1.CCCC(=O)OCSugarmoiety:
CC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.74 |
| AlogP: | 0.4 | Num_rotatable_bonds: | 12 |
| MolWt: | 797.9 | Num_heavy_atoms: | 56 |
| TPSA: | 255.6 | NumAromaticRings: | 1 |
Unique Aglycone
AD01168
Formula: C5H10O2
Smiles:
CCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD45910
Formula: C22H33O5N3
Smiles:
CCCC(=O)N1CCCN=C(O)CC(c2ccc(O)cc2)NCCC(OC(C)=O)C1| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.59 |
| AlogP: | 2.72 | Num_rotatable_bonds: | 4 |
| MolWt: | 419.52 | Num_heavy_atoms: | 30 |
| TPSA: | 111.46 | NumAromaticRings: | 1 |
