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Epothilone C

CAT: 0931-TN8938-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8938-02Size:50 mg
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CAS Number
186692-73-9
Target
Endogenous Metabolite
Related Pathways
Metabolism
Bioactivity
Epothilone C is a polyketide natural product. It is produced through the collaborative action of a nonribosomal peptide synthetase (NRPS) and nine polyketide synthase (PKS) molecules within a multi-enzyme system. Epothilone C is utilized in tumor research.
Smiles
C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C
Molecular Formula
C26H39NO5S
Molecular Weight
477.657
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Epothilone C

Epothilone C is an epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer).

CAS Number186692-73-9
PubChem CID9891226
IUPAC Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
Molecular FormulaC26H39NO5S
Molecular Weight477.7
XLogP5.1
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity734
SMILES
C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C
InChI
InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
InChIKey
BEFZAMRWPCMWFJ-QJKGZULSSA-N
Chemical Structure
2D Structure
2D structure of Epothilone C
CAS: 186692-73-9
CID: 9891226
Formula: C26H39NO5S
MW: 477.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.7
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass477.25489452
Monoisotopic Mass477.25489452
Topological Polar Surface Area125 Ų
Heavy Atom Count33
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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