Account (10R,12S)-N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-Amino-1-hydroxypropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide diacetate
- Catalog No. :
- ACADRB971
- CAS No. :
- 179463-17-3
- Molecular Formula :
- C56H96N10O19
- Molecular Weight :
- 1213.44
IUPAC Name:(10R,12S)-N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-Amino-1-hydroxypropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide diacetate
![(10R,12S)-N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-Amino-1-hydroxypropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide diacetate structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | (10R,12S)-N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-Amino-1-hydroxypropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide diacetate |
|---|---|
| IUPAC Name | (10R,12S)-N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-Amino-1-hydroxypropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide diacetate |
| Molecular Formula | C56H96N10O19 |
| Molecular Weight | 1213.44 |
| SMILES | CC(O)=O.O=C1N2[C@]([C@H](CC2)O)([H])C(N[C@@H]([C@@H](C[C@@H](C(N[C@@](C(N3[C@](C[C@H](C3)O)([H])C(N[C@@](C(N[C@@]1([H])[C@H](O)CCN)=O)([H])[C@H](O)[C@H](C4=CC=C(C=C4)O)O)=O)=O)([H])[C@H](O)C)=O)NC(CCCCCCCC[C@@H](C)C[C@@H](C)CC)=O)O)NCCN)=O.CC(O)=O |
| InChI Key | OGUJBRYAAJYXQP-IJFZAWIJSA-N |
| Synonym | D02501 | MK-0991 | MK-0991 (Acetate);L-743872 (Acetate) | L 743872 | OGUJBRYAAJYXQP-LLXMLGLCSA-N | MK 0991 | Caspofungin acetate | caspofungin diacetate | Cancidas | Cancidas (TN) | Caspofungin acetate- Bio-X | Caspofungin acetate (JAN/USAN) | AC-27763 | |
| CAS No. | 179463-17-3 |
| PubChem CID | 6850808 |
Safety Data
- Pictogram
- Signal Word
- Warning
- Hazard Statement(s)
- H302-H315-H319-H335
- Precautionary Statement(s)
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Synthetic Route by SureRoute
2. ACADRB971 Molecular Building Block Synthetic Route
(10R,12S)-N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxypropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide
(10R,12S)-N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxypropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-(hydroxymethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide
(10R,12S)-N-((2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-((R)-3-Amino-1-hydroxy-3-oxopropyl)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,12,15-tetrahydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide