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Rezafungin acetate

CAT: 0013-GTR19204939-07Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204939-07Size:200 mg
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Description
Rezafungin acetate is an echinocandin antifungal agent that inhibits 1,3-β-D-glucan synthase. It is used in research models of invasive candidiasis and aspergillosis, particularly for studying therapeutic interventions in immunocompromised hosts such as transplant recipients.
CAS Number
1631754-41-0
Product Name Alternative
Biafungin acetate, CD 101 acetate, CD-101 Acetate, CD101 acetate, SP3025 acetate, SP-3025 acetate, SP 3025 Acetate
Field of Research
Infectious Disease & Virology
Purity
99.76% (May vary between batches)
Solubility
DMSO:200 mg/mL (155.59 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (3.89 mM)
Smiles
C (C) ([O-]) =O.O=C1N2[C@] (C (=O) N[C@H] (OCC[N+] (C) (C) C) [C@H] (O) C[C@H] (NC (=O) C3=CC=C (C=C3) C4=CC=C (C=C4) C5=CC=C (OCCCCC) C=C5) C (=O) N[C@@] ([C@@H] (C) O) (C (=O) N6[C@] (C (=O) N[C@@] ([C@@H] ([C@@H] (O) C7=CC=C (O) C=C7) O) (C (=O) N[C@]1 ([C@@H] (C) O) [H]) [H]) (C[C@@H] (O) C6) [H]) [H]) ([C@@H] (O) [C@@H] (C) C2) [H]
Molecular Formula
C65H88N8O19
Molecular Weight
1285.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rezafungin acetate

Rezafungin acetate is an acetate salt obtained by combining rezafungin with one molar equivalent of acetic acid. It is an echinocandin antifungal indicated in patients 18 years of age or older who have limited or no alternative options for the treatment of candidemia and invasive candidiasis. It is a quaternary ammonium salt, an echinocandin, an acetate salt and an antibiotic antifungal drug. It contains a rezafungin.

CAS Number1631754-41-0
PubChem CID78318118
IUPAC Name2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium acetate
Molecular FormulaC65H88N8O19
Molecular Weight1285.4
Topological Polar Surface Area407
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count18
Heavy Atom Count92
Formal Charge0
Complexity2330
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)OCC[N+](C)(C)C)O.CC(=O)[O-]
InChI
InChI=1S/C63H84N8O17.C2H4O2/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81;1-2(3)4/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84);1H3,(H,3,4)/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+;/m0./s1
InChIKey
MXMWJAPNUIKPGF-YOFVRWEXSA-N
Chemical Structure
2D Structure
2D structure of Rezafungin acetate
CAS: 1631754-41-0
CID: 78318118
Formula: C65H88N8O19
MW: 1285.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1285.4
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count18
Exact Mass1284.61657261
Monoisotopic Mass1284.61657261
Topological Polar Surface Area407 Ų
Heavy Atom Count92
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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