Glycoside
GD021718
Name:
3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4,5-dihydroxyoxane-2-carboxylic acidFormula:
C41H60O16Smiles:
CC1(C)C(O[C@@H]2OC(C(=O)O)[C@H](O[C@@H]3O[C@H](C(=O)O)C(O)C(O)C3O)C(O)C2O)CC[C@]2(C)C1CC[C@]1(C)C3CC[C@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4C3=CC(=O)C12Aglycone:
CC1(C(=O)O)CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)(C)C(O)CCC34C)C2C1Sugarmoiety:
O=C(O)C1OC(OC2C(C(=O)O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.85 |
| AlogP: | 1.86 | Num_rotatable_bonds: | 7 |
| MolWt: | 808.91 | Num_heavy_atoms: | 57 |
| TPSA: | 267.04 | NumAromaticRings: | 0 |
Unique Aglycone
AD14799
Formula: C29H44O4
Smiles:
CC1(C(=O)O)CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)(C)C(O)CCC34C)C2C1| HBA: | 4 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.86 |
| AlogP: | 6.02 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.67 | Num_heavy_atoms: | 33 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
