Glycoside
GD129561
Name:
11-(benzyloxy)-4-hydroxy-2,9-bis(hydroxymethyl)-13-(3-hydroxypropyl)-2,6a,6b,9,12a-pentamethyl-6-pentyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C50H78O12Smiles:
CCCCCC1CC2(C(=O)O)C(O)CC(C)(CO)CC2C2=CC(CCCO)C3C4(C)CC(OCc5ccccc5)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C21CAglycone:
CCCCCC1CC2(C(=O)O)C(O)CC(C)(CO)CC2C2=CC(CCCO)C3C4(C)CC(OCc5ccccc5)C(O)C(C)(CO)C4CCC3(C)C21CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.82 |
| AlogP: | 5.61 | Num_rotatable_bonds: | 15 |
| MolWt: | 871.16 | Num_heavy_atoms: | 62 |
| TPSA: | 206.6 | NumAromaticRings: | 1 |
Unique Aglycone
AD52487
Formula: C45H70O8
Smiles:
CCCCCC1CC2(C(=O)O)C(O)CC(C)(CO)CC2C2=CC(CCCO)C3C4(C)CC(OCc5ccccc5)C(O)C(C)(CO)C4CCC3(C)C21C| HBA: | 8 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.8 |
| AlogP: | 7.15 | Num_rotatable_bonds: | 13 |
| MolWt: | 739.05 | Num_heavy_atoms: | 53 |
| TPSA: | 147.68 | NumAromaticRings: | 1 |
