Account 4-((S)-2-((S)-2-(6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl ((S)-2-hydroxy-3-((2S,5S,8S,11S,13R,15R,16aS,18R,19R,19aS,23R,24aS,25S,26aR,27S,28R,29aR,29bS)-19-methoxy-13-methyl-7,14-dimethylene-21-oxooctacosahydro-25H-2,27:5,8:11,15-triepoxy-23,25-ethano-2,28-methanofuro[3,2-i]furo[2',3':5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-18-yl)propyl)carbamate
- Catalog No. :
- ACCRSH880
- CAS No. :
- 2130869-21-3
- Molecular Formula :
- C69H97N7O19
- Molecular Weight :
- 1328.56
IUPAC Name:4-((S)-2-((S)-2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl ((S)-2-hydroxy-3-((2S,5S,8S,11S,13R,15R,16aS,18R,19R,19aS,23R,24aS,25S,26aR,27S,28R,29aR,29bS)-19-methoxy-13-methyl-7,14-dimethylene-21-oxooctacosahydro-25H-2,27:5,8:11,15-triepoxy-23,25-ethano-2,28-methanofuro[3,2-i]furo[2',3':5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-18-yl)propyl)carbamate
![4-((S)-2-((S)-2-(6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl ((S)-2-hydroxy-3-((2S,5S,8S,11S,13R,15R,16aS,18R,19R,19aS,23R,24aS,25S,26aR,27S,28R,29aR,29bS)-19-methoxy-13-methyl-7,14-dimethylene-21-oxooctacosahydro-25H-2,27:5,8:11,15-triepoxy-23,25-ethano-2,28-methanofuro[3,2-i]furo[2',3':5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-18-yl)propyl)carbamate structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | 4-((S)-2-((S)-2-(6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl ((S)-2-hydroxy-3-((2S,5S,8S,11S,13R,15R,16aS,18R,19R,19aS,23R,24aS,25S,26aR,27S,28R,29aR,29bS)-19-methoxy-13-methyl-7,14-dimethylene-21-oxooctacosahydro-25H-2,27:5,8:11,15-triepoxy-23,25-ethano-2,28-methanofuro[3,2-i]furo[2',3':5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-18-yl)propyl)carbamate |
|---|---|
| IUPAC Name | 4-((S)-2-((S)-2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl ((S)-2-hydroxy-3-((2S,5S,8S,11S,13R,15R,16aS,18R,19R,19aS,23R,24aS,25S,26aR,27S,28R,29aR,29bS)-19-methoxy-13-methyl-7,14-dimethylene-21-oxooctacosahydro-25H-2,27:5,8:11,15-triepoxy-23,25-ethano-2,28-methanofuro[3,2-i]furo[2',3':5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-18-yl)propyl)carbamate |
| Molecular Formula | C69H97N7O19 |
| Molecular Weight | 1328.56 |
| SMILES | C=C1C[C@@]2(CC[C@@]34O[C@@]5([C@]6([C@]([C@@](O3)([C@@](C4)(O6)[H])[H])(O[C@@]7([C@@]5(O[C@](CC7)(CC(=O)C[C@]8([C@@](O[C@H](C[C@@H](CNC(OCC9=CC=C(NC([C@@H](NC([C@@H](NC(CCCCCN%10C(=O)C=CC%10=O)=O)[C@@H](C)C)=O)CCCNC(N)=O)=O)C=C9)=O)O)[C@@H]8OC)(C[C@]%11(O[C@@](CC[C@@]1(O2)[H])(C[C@@H](C)C%11=C)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H] |
| InChI Key | LCPHEKOBJBAILU-AYOJXKTESA-N |
| Synonym | Mal-(CH2)5-Val-Cit-PAB-Eribulin |
| CAS No. | 2130869-21-3 |
Safety Data
- Pictogram
- Signal Word
- Danger
- Hazard Statement(s)
- H301
- Precautionary Statement(s)
- P201-P202-P281-P308+P313-P405-P501
Synthetic Route by SureRoute
2. ACCRSH880 Molecular Building Block Synthetic Route
N-[3-[2-[2-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethoxy]ethoxy]-1-oxopropyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[[[(2S)-2-hydroxy-3-[(2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-octacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-5-oxo-11,15:18,21:24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2′,3′:5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-2-yl]propyl]amino]carbonyl]oxy]methyl]phenyl]-L-ornithinamide
VCP-Eribulin
MC-VC-PAB-Cyclohexanediamine-Thailanstatin A