Glycoside
GD133945
Name:
3-cyclohexyl-2-({2-[(5-{[2-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaoctatriacontan-38-amido)ethyl]carbamoyl}-3-ethyl-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]cyclohexyl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)propanoic acidFormula:
C60H109O27N3Smiles:
CCC1CC(C(O)=NCCN=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2N=C(C)O)C1OC1OC(C)C(O)C(O)C1OAglycone:
CCC1CC(C(O)=NCCN=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(O)C1O.O=C(O)C(O)CC1CCCCC1Sugarmoiety:
CC(O)=NC1C(O)OC(CO)C(O)C1O.CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.93 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 52 |
| MolWt: | 1304.53 | Num_heavy_atoms: | 90 |
| TPSA: | 393.13 | NumAromaticRings: | 0 |
Unique Aglycone
AD00935
Formula: C9H16O3
Smiles:
O=C(O)C(O)CC1CCCCC1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 3 |
| MolWt: | 172.22 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD54188
Formula: C37H72O16N2
Smiles:
CCC1CC(C(O)=NCCN=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(O)C1O| HBA: | 18 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.95 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 41 |
| MolWt: | 800.98 | Num_heavy_atoms: | 55 |
| TPSA: | 216.4 | NumAromaticRings: | 0 |
