Glycoside
GD141294
Name:
methyl N-(1-hydroxy-8-{[4-hydroxy-5-(2-hydroxy-1-{[4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}ethyl)-3-({4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl}oxy)-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl)carbamateFormula:
C43H62O14N2S5Smiles:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2OC2OC(C)C(SC)(C(CO)OC3CC(O)C(SC)C(C)O3)C(O)C2OC2CC(OC)C(NC(C)C)CO2)CC1=OAglycone:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O.COC1CC(O)OCC1NC(C)C.CSC1C(O)CC(OCCO)OC1CSugarmoiety:
CSC1(O)C(C)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.72 |
| AlogP: | 3.38 | Num_rotatable_bonds: | 18 |
| MolWt: | 991.3 | Num_heavy_atoms: | 64 |
| TPSA: | 216.45 | NumAromaticRings: | 0 |
Unique Aglycone
AD02411
Formula: C9H19O3N
Smiles:
COC1CC(O)OCC1NC(C)C| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 189.26 | Num_heavy_atoms: | 13 |
| TPSA: | 50.72 | NumAromaticRings: | 0 |
AD48362
Formula: C9H18O4S
Smiles:
CSC1C(O)CC(OCCO)OC1C| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 222.31 | Num_heavy_atoms: | 14 |
| TPSA: | 58.92 | NumAromaticRings: | 0 |
AD49533
Formula: C18H17O5NS3
Smiles:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 2.03 | Num_rotatable_bonds: | 5 |
| MolWt: | 423.54 | Num_heavy_atoms: | 27 |
| TPSA: | 99.35 | NumAromaticRings: | 0 |
