Caspofungin

CAT: 1596-AR-C01581-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C01581-01Size:10 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 Number	162808-62-0
PubChem CID	16119814
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 Formula	C52H88N10O15
Molecular Weight	1093.3
XLogP	0.3
Topological Polar Surface Area	412
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	23
Heavy Atom Count	77
Formal Charge	0
Complexity	1900

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

CAS: 162808-62-0

CID: 16119814

Formula: C52H88N10O15

MW: 1093.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1093.3
XLogP3	0.3
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	23
Exact Mass	1092.64306214
Monoisotopic Mass	1092.64306214
Topological Polar Surface Area	412 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	1900
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T70350-01	Caspofungin
B2083-5	Caspofungin Acetate
HY-P3810	Caspofungin impurity A
HY-17006AS	Caspofungin-d4
HY-17006-01	Caspofungin (diacetate)
A13269-5	Caspofungin 5mg
A13269-1	Caspofungin 1mg

Caspofungin

Chemical Information

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