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Epothilone E

CAT: 0931-T72934-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72934-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
201049-37-8
Target
Others, Microtubule Associated
Related Pathways
Others, Cytoskeletal Signaling
Bioactivity
Epothilone E, a derivative of epothilone, functions by inhibiting microtubule protein activity, thereby halting cell division and exhibiting anti-tumor capabilities.
Smiles
C(=C\C=1N=C(CO)SC1)(\C)/[C@@H]2C[C@]3([C@](O3)(CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)[H])[H]
Molecular Formula
C26H39NO7S
Molecular Weight
509.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Epothilone E

Epothilone E is an epothilone.

CAS Number201049-37-8
PubChem CID9806341
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Molecular FormulaC26H39NO7S
Molecular Weight509.7
XLogP2.8
Topological Polar Surface Area158
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity788
SMILES
C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)CO)/C
InChI
InChI=1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,24-/m0/s1
InChIKey
FCCNKYGSMOSYPV-OKOHHBBGSA-N
Chemical Structure
2D Structure
2D structure of Epothilone E
CAS: 201049-37-8
CID: 9806341
Formula: C26H39NO7S
MW: 509.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.7
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass509.24472376
Monoisotopic Mass509.24472376
Topological Polar Surface Area158 Ų
Heavy Atom Count35
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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