Glycoside
GD151993
Name:
{6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoateFormula:
C57H100O12Smiles:
CCCCCCCCCCCCCCCC(=O)OCC1OC(OCC2OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCC(CC)C(C)C)CCC54)C3)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.CCCCCCCCCCCCCCCC(=O)OCSugarmoiety:
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.95 |
| AlogP: | 9.71 | Num_rotatable_bonds: | 27 |
| MolWt: | 977.42 | Num_heavy_atoms: | 69 |
| TPSA: | 184.6 | NumAromaticRings: | 0 |
Unique Aglycone
AD01460
Formula: C29H50O
Smiles:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 8.02 | Num_rotatable_bonds: | 6 |
| MolWt: | 414.72 | Num_heavy_atoms: | 30 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD03475
Formula: C17H34O2
Smiles:
CCCCCCCCCCCCCCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.94 |
| AlogP: | 5.64 | Num_rotatable_bonds: | 14 |
| MolWt: | 270.46 | Num_heavy_atoms: | 19 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
