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Caspofungin (MK-0991) Acetate

CAT: 0957-S3073-10mM/1mLSize: 10 mM/1mLDry Ice: YesHazardous: No
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CAT#:0957-S3073-10mM/1mLSize:10 mM/1mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
179463-17-3
Synonyms
L-743872
Target
Fungal
Applications
Microbiology
Smiles
CCC (C) CC (C) CCCCCCCCC (=O) NC1CC (C (NC (=O) C2C (CCN2C (=O) C (NC (=O) C (NC (=O) C3CC (CN3C (=O) C (NC1=O) C (C) O) O) C (C (C4=CC=C (C=C4) O) O) O) C (CCN) O) O) NCCN) O.CC (=O) O.CC (=O) O
Molecular Formula
C52H88N10O15.2C2H4O2
Additionnal Information
Caspofungin Acetate (MK-0991, L-743872) is an lipopeptide antifungal β-1,3-glucan synthase inhibitor.
Storage Conditions
2 years -80 in solvent

Chemical Information

Caspofungin Acetate

Caspofungin Acetate is the acetate salt of an antimycotic echinocandin lipopeptide, semisynthetically derived from a fermentation product of the fungus Glarea lozoyensis. Caspofungin inhibits 1,3-beta-glucan synthase, resulting in decreased synthesis of beta(1,3)-D-glucan (an essential component of the fungal cell wall), weakening of the fungal cell wall, and fungal cell wall rupture. This agent is active against Aspergillus and Candida species.

CAS Number179463-17-3
PubChem CID6850808
IUPAC Nameacetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21S,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
Molecular FormulaC56H96N10O19
Molecular Weight1213.4
Topological Polar Surface Area487
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count22
Rotatable Bond Count23
Heavy Atom Count85
Formal Charge0
Complexity1930
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O
InChI
InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
InChIKey
OGUJBRYAAJYXQP-LLXMLGLCSA-N
Chemical Structure
2D Structure
2D structure of Caspofungin Acetate
CAS: 179463-17-3
CID: 6850808
Formula: C56H96N10O19
MW: 1213.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1213.4
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count22
Rotatable Bond Count23
Exact Mass1212.68532087
Monoisotopic Mass1212.68532087
Topological Polar Surface Area487 Ų
Heavy Atom Count85
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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