Glycoside
GD002899
Name:
1,2,6b,9,9,12a-hexamethyl-4a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acidFormula:
C42H66O14Smiles:
CC1OC(O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C(=O)OC5OC(CO)C(O)C(O)C5O)CC[C@]34C(=O)O)C2(C)C)C(O)C(O)C1OAglycone:
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1CSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.9 |
| AlogP: | 2.26 | Num_rotatable_bonds: | 6 |
| MolWt: | 794.98 | Num_heavy_atoms: | 56 |
| TPSA: | 232.9 | NumAromaticRings: | 0 |
Unique Aglycone
AD00107
Formula: C30H46O5
Smiles:
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 6.15 | Num_rotatable_bonds: | 2 |
| MolWt: | 486.69 | Num_heavy_atoms: | 35 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
