Basic information
- CAS
162808-62-0- Standard SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O- InChIKey
JYIKNQVWKBUSNH-GNOZHQIZSA-N- Molecular formula
- C52H88N10O15
- Average molar mass
- 1,093.3 g/mol
- Monoisotopic mass
- 1,092.64306214
Overview
See also: Caspofungin (annotation moved to); MK 0991 (annotation moved to).
Names & identifiers
- Preferred name
- Caspo
- IUPAC
- N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
- English name
- Caspofungin
- Molecular formula
- C52H88N10O15
- Molecular weight
- 1093.31
Names & synonyms
Cancidas (TM)CASPOSCHEMBL875543N-[(2-aminoethylamino)-[(1R)-3-amino-1-hydroxy-propyl]-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-trihydroxy-[(1R)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamideM991PD118451NS00001374(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-Aminoethylamino)-3-[3-amino-1(R)-hydroxypropyl]-6-[1(S),2(S)-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanamido)-11,20,25-trihydroxy-15-[1(R)-hydroxyethyl]-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0(9,13)]heptacosane-2,5,8,14,17,23-hexaone diacetateCaspofungineCaspofungin (Base)CS-1171Aids058650
Show more names
CASPOFUNGINAids-058650CASPORFUNGINCaspofungin MK-0991
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 412 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 23
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 1,900
Physicochemical properties
- Boiling point
- 1408.1 · 1408.1±65.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 9.86 · 9.86±0.26(Predicted)
- InChIKey
- YYVNXPANLUFPHU-QDFTWGMZNA-N
- FDA UNII
- 0 XDI6ZL63 · F0XDI6ZL63
- ATC code
- 2 AX04 · J02AX04
- Protein binding
- 97 % · 97%
- Excreted unchanged in urine
- 1.4 % · 1.4%
- Biological half-life
- 12 · 12-15 days / Increased but not significantly. See 'Other information'.
- Hazardous Substances Data
- 162808 · 162808-62-0(Hazardous Substances Data)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Hazardous Substances Data
- 162808-62-0(Hazardous Substances Data)
Chemistry & industry
Applications
UsesCaspofungin is an antifungal drug, and belongs to a new class termed the echinocandins. It is used to treat Aspergillus and Candida infection, and works by inhibiting cell wall synthesis. Antifungals in the echinocandin class inhibit the synthesis of glucan in the cell wall, probably via the enzyme 1,3-beta glucan synthase. There is a potential for resistance development to occur, however in vitro resistance development to Caspofungin by Aspergillus species has not been studied.
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
江苏瑞点药业有限公司15896106238 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
河北中科金辉药业有限公司0318-520-2611 18771007620 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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