Basic information
- CAS
72921-52-9- Standard SMILES
COC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](COC(=O)CCCCCCCCCC2=C(C)C(=O)C(OC)=C(OC)C2=O)O[C@H](O)[C@@H]1NC(C)=O)C(C)C- InChIKey
CWERSTOLSLTDNS-NICFXMIKSA-N- Molecular formula
- C41H64N4O16
- Average molar mass
- 869 g/mol
- Monoisotopic mass
- 868.43173197
Names & identifiers
- Preferred name
- Quinonyl-mdp-66
- IUPAC
- [(2R,3S,4R,5R,6S)-5-acetamido-4-[1-[[(2S)-1-[[(2R)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoate
- English name
- quinonyl-MDP-66
- Molecular formula
- C41H64N4O16
- Molecular weight
- 868.97
Names & synonyms
Qmdp 6672921-52-9Quinonyl-mdp-66Quinonyl-N-acmu-val-iso-gln-methyl esterQuinonyl-N-acetylmuramyl-L-valyl-D-isoglutamine methyl esterD-alpha-Glutamine, N2-(N-(N-acetyl-6-O-(10-(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-1-oxodecyl)muramoyl)-L-valyl)-, methyl esterRefChem:178331[(2R,3S,4R,5R,6S)-5-acetamido-4-[1-[[(2S)-1-[[(2R)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoateQuinonyl-N-acetylmuramyldipeptideDTXSID609937022-Deoxy-6-O-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoyl]-2-[(1-hydroxyethylidene)amino]-3-O-(1-hydroxy-1-{[(2S)-1-hydroxy-1-{[(2R)-5-hydroxy-5-imino-1-methoxy-1-oxopentan-2-yl]imino}-3-methylbutan-2-yl]imino}propan-2-yl)-alpha-D-glucopyranose2-Deoxy-6-O-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoyl]-2-[(1-hydroxyethylidene)amino]-3-O-[1-hydroxy-1-({1-hydroxy-1-[(5-hydroxy-5-imino-1-methoxy-1-oxopentan-2-yl)imino]-3-methylbutan-2-yl}imino)propan-2-yl]hexopyranose
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 295 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 28
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,640
Physicochemical properties
- Boiling point
- 1139.18 · 1139.180±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.263 · 1.263±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.918 · 12.918±0.20(predicted)
Chemistry & industry
Suppliers3 total
LEON (NANJING) BIOTECHNOLOGY CO., LTD.15051830413 · [email protected]
南京莱昂生物科技有限公司025-84523390 -127; 17705183659 · [email protected]
南京肽业生物科技有限公司025-58361106-805 15951641583 · [email protected]
Related reactions
0 records
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Compound notes
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