Glycoside
GD112611
Name:
6-{[9a-formyl-3a-hydroxy-11a-methyl-1-(2-oxo-2H-pyran-5-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-5-(acetyloxy)-4-methoxy-2-methyloxan-3-yl acetateFormula:
C35H48O11Smiles:
CO[C@@H]1[C@H](OC(C)=O)[C@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@@]43O)C2)O[C@H](C)[C@H]1OC(C)=OAglycone:
CC12CCC3C(CCC4CC(O)CCC43C=O)C1(O)CCC2c1ccc(=O)oc1Sugarmoiety:
COC1C(OC(C)=O)C(C)OC(O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.77 |
| AlogP: | 4.07 | Num_rotatable_bonds: | 7 |
| MolWt: | 644.76 | Num_heavy_atoms: | 46 |
| TPSA: | 147.8 | NumAromaticRings: | 1 |
Unique Aglycone
AD03631
Formula: C24H32O5
Smiles:
CC12CCC3C(CCC4CC(O)CCC43C=O)C1(O)CCC2c1ccc(=O)oc1| HBA: | 5 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.75 |
| AlogP: | 3.42 | Num_rotatable_bonds: | 2 |
| MolWt: | 400.52 | Num_heavy_atoms: | 29 |
| TPSA: | 87.74 | NumAromaticRings: | 1 |
