Glycoside
GD149795
Name:
[3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetateFormula:
C48H68O16Smiles:
C=C(C)C(=O)C(CC(C)C1CCC2(C)C3C(OC(C)=O)C=C4C(CCC(OC(C)=O)C4(C)C)C3(C=O)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
C=C(C)C(=O)C(O)CC(C)C1CCC2(C)C3C(OC(C)=O)C=C4C(CCC(OC(C)=O)C4(C)C)C3(C=O)CCC12C.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.75 |
| AlogP: | 5.88 | Num_rotatable_bonds: | 15 |
| MolWt: | 901.06 | Num_heavy_atoms: | 64 |
| TPSA: | 210.4 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD59882
Formula: C34H50O7
Smiles:
C=C(C)C(=O)C(O)CC(C)C1CCC2(C)C3C(OC(C)=O)C=C4C(CCC(OC(C)=O)C4(C)C)C3(C=O)CCC12C| HBA: | 7 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.76 |
| AlogP: | 5.78 | Num_rotatable_bonds: | 8 |
| MolWt: | 570.77 | Num_heavy_atoms: | 41 |
| TPSA: | 106.97 | NumAromaticRings: | 0 |
