Glycoside
GD115337
Name:
6-({2-carboxy-10-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C42H62O16Smiles:
CC12CCC3(C)C(=C1CC(C)(C(=O)O)C(OC1OC(C(=O)O)C(O)C(O)C1O)C2)C=CC1C2(C)CCC(OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(C)C2CCC13CAglycone:
CC12CCC3(C)C(=C1CC(C)(C(=O)O)C(O)C2)C=CC1C2(C)CCC(O)C(C)(C)C2CCC13CSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.83 |
| AlogP: | 1.96 | Num_rotatable_bonds: | 7 |
| MolWt: | 822.94 | Num_heavy_atoms: | 58 |
| TPSA: | 270.2 | NumAromaticRings: | 0 |
Unique Aglycone
AD45603
Formula: C30H46O4
Smiles:
CC12CCC3(C)C(=C1CC(C)(C(=O)O)C(O)C2)C=CC1C2(C)CCC(O)C(C)(C)C2CCC13C| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | 6.12 | Num_rotatable_bonds: | 1 |
| MolWt: | 470.69 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
