Glycoside
GD148027
Name:
6-{[11-carboxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acidFormula:
C42H64O17Smiles:
CC12CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C1CC(C)(C(=O)O)C(O)C2Aglycone:
CC12CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1CC(C)(C(=O)O)C(O)C2Sugarmoiety:
O=C(O)C1OC(OC2C(O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.88 |
| AlogP: | 1.01 | Num_rotatable_bonds: | 8 |
| MolWt: | 840.96 | Num_heavy_atoms: | 59 |
| TPSA: | 290.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD59253
Formula: C30H48O5
Smiles:
CC12CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1CC(C)(C(=O)O)C(O)C2| HBA: | 5 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 5.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
