Glycoside
GD122199
Name:
N-(8-{[5-({[5-(3-bromo-4-hydroxy-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-13-{[(methylsulfanyl)disulfanyl]methylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl)methoxycarboximidic acidFormula:
C39H45O15N2S4BrSmiles:
COC(O)=NC1=C2C(=CSSSC)C(O)(C#CC=CC#CC2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(Br)c(O)c(OC)c4OC)C(C)O3)C(O)C2O)CC1=OAglycone:
COC(O)=NC1=C2C(=CSSSC)C(O)(C#CC=CC#CC2O)CC1=O.COc1c(O)c(Br)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OCSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.51 |
| AlogP: | 3.6 | Num_rotatable_bonds: | 13 |
| MolWt: | 989.96 | Num_heavy_atoms: | 61 |
| TPSA: | 244.52 | NumAromaticRings: | 1 |
Unique Aglycone
AD02412
Formula: C16H22O7NSBr
Smiles:
COc1c(O)c(Br)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC| HBA: | 8 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.56 |
| AlogP: | 2.11 | Num_rotatable_bonds: | 5 |
| MolWt: | 452.32 | Num_heavy_atoms: | 26 |
| TPSA: | 120.47 | NumAromaticRings: | 1 |
AD49225
Formula: C17H15O5NS3
Smiles:
COC(O)=NC1=C2C(=CSSSC)C(O)(C#CC=CC#CC2O)CC1=O| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.29 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 4 |
| MolWt: | 409.51 | Num_heavy_atoms: | 26 |
| TPSA: | 99.35 | NumAromaticRings: | 0 |
