Glycoside
GD147514
Name:
[3,4-bis(acetyloxy)-5-acetamido-6-({1-ethenyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}oxy)oxan-2-yl]methyl butanoateFormula:
C37H55O9NSmiles:
C=CC1CCC2C3CC=C4CC(OC5OC(COC(=O)CCC)C(OC(C)=O)C(OC(C)=O)C5N=C(C)O)CCC4(C)C3CCC12CAglycone:
C=CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.CCCC(=O)OCSugarmoiety:
CC(=O)OC1C(O)OC(O)C(N=C(C)O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.78 |
| AlogP: | 6.41 | Num_rotatable_bonds: | 10 |
| MolWt: | 657.85 | Num_heavy_atoms: | 47 |
| TPSA: | 129.95 | NumAromaticRings: | 0 |
Unique Aglycone
AD00756
Formula: C21H32O
Smiles:
C=CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.81 |
| AlogP: | 5.11 | Num_rotatable_bonds: | 1 |
| MolWt: | 300.49 | Num_heavy_atoms: | 22 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD01168
Formula: C5H10O2
Smiles:
CCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
