Glycoside
GD142641
Name:
22-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹â¸.0â´,¹â·.0âµ,¹â´.0â¸,¹³]tetracosan-2-yl 2-methylbut-2-enoateFormula:
C54H84O21Smiles:
CC=C(C)C(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC23OC(=O)C12C(OC1OC(COC(C)=O)C(O)C(O)C1O)CC(C)(C)CC23Aglycone:
CC=C(C)C(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(O)CCC4(C)C3CCC23OC(=O)C12C(O)CC(C)(C)CC23.COC(C)=OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.91 |
| AlogP: | 1.05 | Num_rotatable_bonds: | 11 |
| MolWt: | 1069.24 | Num_heavy_atoms: | 75 |
| TPSA: | 316.35 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD57400
Formula: C35H54O6
Smiles:
CC=C(C)C(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(O)CCC4(C)C3CCC23OC(=O)C12C(O)CC(C)(C)CC23| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | 6.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 570.81 | Num_heavy_atoms: | 41 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
