Glycoside
GD138720
Name:
methyl 2-{[6-({4,5-dihydroxy-6-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-({11-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]formamido}-3-hydroxypropanoateFormula:
C54H83O22N3Smiles:
COC(=O)C(CO)N=C(O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(O)=NC(CO)C(=O)OC)CCC6(C)CCC45C)C3(C)C)OC(C(O)=NC(CO)C(=O)OC)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C(CO)N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COC(=O)C(CO)N=CO.COC(=O)C(CO)N=COSugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.83 |
| AlogP: | 0.46 | Num_rotatable_bonds: | 16 |
| MolWt: | 1126.26 | Num_heavy_atoms: | 79 |
| TPSA: | 392.5 | NumAromaticRings: | 0 |
Unique Aglycone
AD55965
Formula: C34H53O6N
Smiles:
COC(=O)C(CO)N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.85 |
| AlogP: | 5.82 | Num_rotatable_bonds: | 4 |
| MolWt: | 571.8 | Num_heavy_atoms: | 41 |
| TPSA: | 116.42 | NumAromaticRings: | 0 |
AD55966
Formula: C5H9O4N
Smiles:
COC(=O)C(CO)N=CO| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -0.89 | Num_rotatable_bonds: | 3 |
| MolWt: | 147.13 | Num_heavy_atoms: | 10 |
| TPSA: | 79.12 | NumAromaticRings: | 0 |
