Micafungin Sodium Hydrate
PubChem CID
131666059
Structure
Molecular Formula
Synonyms
- Micafungin sodium hydrate
- Micafungin sodium dihydrate
- R8QS8RE925
- Micafungin sodium hydrate [JAN]
- UNII-R8QS8RE925
Molecular Weight
1328.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
- Create:2017-10-20
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, MMFF94s unsupported element, too flexible, mixture or salt
sodium;[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate;dihydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C56H71N9O23S.Na.2H2O/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;;;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);;2*1H2/q;+1;;/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;;;/m0.../s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
GNIAFSGJOPITOX-AVTCCIINSA-M
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)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)OS(=O)(=O)[O-])O)O)[C@@H](CC(=O)N)O)C)O)O)O.O.O.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C56H74N9NaO25S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
2054923-12-3
- Micafungin sodium hydrate
- Micafungin sodium dihydrate
- R8QS8RE925
- Micafungin sodium hydrate [JAN]
- UNII-R8QS8RE925
- Micafungin sodium hydrate (JAN)
- Pneumocandin A0, 1-((4R,5R)-4,5-dihydroxy-N2-(4-(5-(4-(pentyloxy)phenyl)-3-isoxazolyl)benzoyl)-L-ornithine)-4-((4S)-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)-L-threonine)-, sodium salt, hydrate (1:1:2)
- 2054923-12-3
- Monosodium 5-((1S,2S)-2-((3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-(R-2-carbamoyl-1-hydroxyethyl)-11,20,21,25-tetrahydroxy-15-(R-1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-(4-(5-(4-pentyloxyphenyl)isoxazol-3-yl)benzoylamino)-1,4,7,13,16,22-hexaazatricyclo(22.3.0.09,13)heptacos-6-yl)-1,2-dihydroxyethyl)-2-hydroxyphenyl sulfate dihydrate
- Monosodium 5-{(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[R-2-carbamoyl-1-hydroxyethyl]-11,20,21,25-tetrahydroxy-15-[R-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-{4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoylamino}-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacos-6-yl]-1,2-dihydroxyethyl}-2-hydroxyphenyl sulfate dihydrate
- D11010
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1328.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
26
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1327.44142434 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1327.44142434 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
523 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
92
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2580
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
15
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2016.09.28)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusMicafungin sodium dihydratehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=2054923123ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingMICAFUNGIN SODIUM DIHYDRATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/R8QS8RE925
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlTherapeutic category of drugs in Japanhttp://www.genome.jp/kegg-bin/get_htext?br08301.kegAnatomical Therapeutic Chemical (ATC) classificationhttp://www.genome.jp/kegg-bin/get_htext?br08303.kegAntiinfectiveshttp://www.genome.jp/kegg-bin/get_htext?br08307.keg
- PubChem
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