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Caspofungin

CAT: 1596-AR-C01581-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01581-06Size:250 Units
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CAS Number
162808-62-0
Synonyms
(10R,12S) -N- ((2R,9S,11R,12R,14aS,15S,20S,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; Caspofungin; 1-[ (4R,5S) -5-[ (2-Aminoethyl) amino]-N2-[ (10R,12S) -10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5- (threo-3-hydroxy-L-ornithine) pneumocandin B0; Cancidas; Caspofungin; L 743872; L 743873; MK 0991; 1-[ (4R,5S) -5-[ (2-Aminoethyl) amino]-N2-[ (10R,12S) -10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-[ (3R) -3-hydroxy-L-ornithine]pneumocandin B0
Molecular Formula
C52H88N10O15
Molecular Weight
1093.34
API Name
Caspofungin

Chemical Information

Caspofungin

Caspofungin (brand name Cancidas worldwide) is an antifungal drug and the first member of a new drug class called the echinocandins, as coined by Merck & Co., Inc. It is typically administered intravenously. It shows activity against infections with Aspergillus and Candida, and works by inhibiting β(1,3)-D-Glucan of the fungal cell wall.

CAS Number162808-62-0
PubChem CID16119814
IUPAC Name(10R,12S)-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 FormulaC52H88N10O15
Molecular Weight1093.3
XLogP0.3
Topological Polar Surface Area412
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count23
Heavy Atom Count77
Formal Charge0
Complexity1900
SMILES
CC[C@H](C)C[C@H](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
InChI
InChI=1S/C52H88N10O15/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/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)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey
JYIKNQVWKBUSNH-WVDDFWQHSA-N
Chemical Structure
2D Structure
2D structure of Caspofungin
CAS: 162808-62-0
CID: 16119814
Formula: C52H88N10O15
MW: 1093.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1093.3
XLogP30.3
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count23
Exact Mass1092.64306214
Monoisotopic Mass1092.64306214
Topological Polar Surface Area412 Ų
Heavy Atom Count77
Formal Charge0
Complexity1900
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T70350-01Caspofungin
B2083-5Caspofungin Acetate
HY-P3810Caspofungin impurity A
HY-17006ASCaspofungin-d4
HY-17006-01Caspofungin (diacetate)
A13269-5Caspofungin 5mg
A13269-1Caspofungin 1mg

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