Glycoside
GD114555
Name:
3-{[2-({21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0âµ,¹â°.0¹â°,¹².0¹â¶,²â´.0¹â¸,²²]pentacosan-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acidFormula:
C38H58O12Smiles:
CC1C2OC(C)(C)C(O)C2(O)OC2CC3(C)C4CCC5C(C)(C)C(OC6OCC(O)C(O)C6OC(=O)CC(=O)O)CCC56CC46CCC3(C)C21Aglycone:
CC1C2OC(C)(C)C(O)C2(O)OC2CC3(C)C4CCC5C(C)(C)C(O)CCC56CC46CCC3(C)C21.O=C(O)CC(=O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.95 |
| AlogP: | 3.15 | Num_rotatable_bonds: | 5 |
| MolWt: | 706.87 | Num_heavy_atoms: | 50 |
| TPSA: | 181.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD13454
Formula: C3H4O4
Smiles:
O=C(O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD17609
Formula: C30H48O5
Smiles:
CC1C2OC(C)(C)C(O)C2(O)OC2CC3(C)C4CCC5C(C)(C)C(O)CCC56CC46CCC3(C)C21| HBA: | 5 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | 4.66 | Num_rotatable_bonds: | 0 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 79.15 | NumAromaticRings: | 0 |
