Glycoside
GD012960
Name:
31-(6-{6-[6-(17-chloro-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4,5-trihydroxyoxan-2-yl)-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecolFormula:
C69H123O24ClSmiles:
C=C(CCC(O)C1OC(CC(O)C(O)C(C)CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(O)C=CCC(O)CO)C(O)C(O)C1O)C(O)C(O)C1CC(O)C(O)C(C(O)C(O)C=CCCCCCCCCCC=CC=CCl)O1Aglycone:
C=C(CCCO)C(O)C(O)C1CC(O)C(O)C(C(O)C(O)C=CCCCCCCCCCC=CC=CCl)O1.CC(O)C(O)C(C)CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(O)C=CCC(O)COSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 2 |
| HBD: | 22 | FractionCSP3: | 0.85 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 51 |
| MolWt: | 1360.16 | Num_heavy_atoms: | 93 |
| TPSA: | 463.52 | NumAromaticRings: | 0 |
Unique Aglycone
AD09728
Formula: C30H49O8Cl
Smiles:
C=C(CCCO)C(O)C(O)C1CC(O)C(O)C(C(O)C(O)C=CCCCCCCCCCC=CC=CCl)O1| HBA: | 8 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.72 |
| AlogP: | 3.01 | Num_rotatable_bonds: | 20 |
| MolWt: | 561.16 | Num_heavy_atoms: | 38 |
| TPSA: | 150.84 | NumAromaticRings: | 0 |
AD09729
Formula: C34H68O12
Smiles:
CC(O)C(O)C(C)CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(O)C=CCC(O)CO| HBA: | 12 | RingCount: | 0 |
| HBD: | 12 | FractionCSP3: | 0.94 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 28 |
| MolWt: | 668.91 | Num_heavy_atoms: | 46 |
| TPSA: | 242.76 | NumAromaticRings: | 0 |
