Glycoside
GD039417
Name:
[(2~{s})-3-[[(2~{s})-3-[(2~{s},3~{s},4~{s},5~{s},6~{s})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoateFormula:
C48H91O15N2PSmiles:
CCCCCCCCCCCCCCCNC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(=O)CC)OP(=O)(O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCAglycone:
CCC(N)=O.CCCCCCCCCCCCCCCNC(=O)C(CO)OP(=O)(O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.92 |
| AlogP: | 8.0 | Num_rotatable_bonds: | 43 |
| MolWt: | 967.23 | Num_heavy_atoms: | 66 |
| TPSA: | 245.71 | NumAromaticRings: | 0 |
Unique Aglycone
AD01485
Formula: C3H7ON
Smiles:
CCC(N)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | -0.12 | Num_rotatable_bonds: | 1 |
| MolWt: | 73.09 | Num_heavy_atoms: | 5 |
| TPSA: | 43.09 | NumAromaticRings: | 0 |
AD24397
Formula: C39H76O10NP
Smiles:
CCCCCCCCCCCCCCCNC(=O)C(CO)OP(=O)(O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC| HBA: | 11 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.92 |
| AlogP: | 9.64 | Num_rotatable_bonds: | 38 |
| MolWt: | 750.01 | Num_heavy_atoms: | 51 |
| TPSA: | 157.69 | NumAromaticRings: | 0 |
