Glycoside
GD135188
Name:
4,10,11,29,30,39-hexahydroxy-41-({4-hydroxy-6-methyl-3,5-bis[(2-methylbutanoyl)oxy]oxan-2-yl}oxy)-5,12,31-tris(hydroxymethyl)-38-[(2-methylbutanoyl)oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.1³,â·.0â¹,¹â´.0²â¸,³³]hentetracontan-37-yl 2-methylbutanoateFormula:
C66H112O30Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OCC3OC(OC4C(O)C(CO)OC(OC5C(O1)OC(CO)C(O)C5O)C4OC1OC(C)C(OC(=O)C(C)CC)C(O)C1OC(=O)C(C)CC)C(O)C(OC(=O)C(C)CC)C3OC(=O)C(C)CC)OC(CO)C(O)C2OAglycone:
CCC(C)C(=O)O.CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OCC3OC(OC4C(O)C(CO)OC(OC5C(O1)OC(CO)C(O)C5O)C4O)C(O)C(OC(=O)C(C)CC)C3OC(=O)C(C)CC)OC(CO)C(O)C2OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.92 |
| AlogP: | 1.54 | Num_rotatable_bonds: | 21 |
| MolWt: | 1385.59 | Num_heavy_atoms: | 96 |
| TPSA: | 426.1 | NumAromaticRings: | 0 |
Unique Aglycone
AD00363
Formula: C5H10O2
Smiles:
CCC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD54668
Formula: C50H86O24
Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OCC3OC(OC4C(O)C(CO)OC(OC5C(O1)OC(CO)C(O)C5O)C4O)C(O)C(OC(=O)C(C)CC)C3OC(=O)C(C)CC)OC(CO)C(O)C2O| HBA: | 24 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.94 |
| AlogP: | -0.51 | Num_rotatable_bonds: | 13 |
| MolWt: | 1071.21 | Num_heavy_atoms: | 74 |
| TPSA: | 355.04 | NumAromaticRings: | 0 |
