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Tetrahydroechinocandin B

CAT: 0804-HY-135141Size: 1 EachDry Ice: NoHazardous: No
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Description
Tetrahydroechinocandin B (L 687,901) is a potent antifungal agent. Tetrahydroechinocandin B inhibits 1,3-beta-D-glucan synthesis with an IC50 of 0.85 μg/mL[1].
CAS Number
54651-06-8
Product Name Alternative
L-687901
UNSPSC
12352005
Target
Fungal
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Smiles
O=C(CCCCCCCCCCCCCCCCC)N[C@H](C(N[C@@]1([H])[C@H](O)C)=O)C[C@H]([C@H](NC([C@@]([C@H]2O)([H])N(C[C@@H]2C)C([C@](NC([C@](NC([C@@](C[C@H]3O)([H])N(C3)C1=O)=O)([H])[C@H](O)[C@H](C(C=C4)=CC=C4O)O)=O)([H])[C@H](O)C)=O)=O)O)O
Molecular Formula
C52H85N7O16
Molecular Weight
1064.27
References & Citations
[1]Bartizal K, et al. In vitro antifungal activities and in vivo efficacies of 1,3-beta-D-glucan synthesis inhibitors L-671,329, L-646,991, tetrahydroechinocandin B, and L-687,781, a papulacandin. Antimicrob Agents Chemother. 1992 Aug;36 (8) :1648-57.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tetrahydroechinocandin B
CAS Number54651-06-8
PubChem CID171361
IUPAC NameN-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide
Molecular FormulaC52H85N7O16
Molecular Weight1064.3
XLogP4.1
Topological Polar Surface Area368
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count22
Heavy Atom Count75
Formal Charge0
Complexity1840
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=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(C)O)C)O)O)O
InChI
InChI=1S/C52H85N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)
InChIKey
CSFSSKWGOYOSPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrahydroechinocandin B
CAS: 54651-06-8
CID: 171361
Formula: C52H85N7O16
MW: 1064.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1064.3
XLogP34.1
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count22
Exact Mass1063.60527965
Monoisotopic Mass1063.60527965
Topological Polar Surface Area368 Ų
Heavy Atom Count75
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count15
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T24866-01Tetrahydroechinocandin B

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