Glycoside
GD133207
Name:
1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[6-methoxy-3'-methyl-6-(propan-2-yl)-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,âµ.0¹¹,¹â´]pentadecan]-8'(14')-en-12'-yl]carbonyloxy}oxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C40H57O13NSmiles:
COC1(C(C)C)CCC2(CO1)C1CCC3=C4C(CC3)C(C(=O)OC3C(O)C(CO)OC(OC5OC=C(C(=O)O)C6CC=C(CO)C56)C3O)CC42CN(C)C1Aglycone:
COC1(C(C)C)CCC2(CO1)C1CCC3=C4C(CC3)C(C(=O)O)CC42CN(C)C1.O=C(O)C1=COC(O)C2C(CO)=CCC12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.8 |
| AlogP: | 2.1 | Num_rotatable_bonds: | 9 |
| MolWt: | 759.89 | Num_heavy_atoms: | 54 |
| TPSA: | 193.91 | NumAromaticRings: | 0 |
Unique Aglycone
AD05149
Formula: C10H12O5
Smiles:
O=C(O)C1=COC(O)C2C(CO)=CCC12| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 2 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
AD53927
Formula: C24H37O4N
Smiles:
COC1(C(C)C)CCC2(CO1)C1CCC3=C4C(CC3)C(C(=O)O)CC42CN(C)C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.88 |
| AlogP: | 3.93 | Num_rotatable_bonds: | 3 |
| MolWt: | 403.56 | Num_heavy_atoms: | 29 |
| TPSA: | 59.0 | NumAromaticRings: | 0 |
