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Cis-9,10-Dehydroepothilone D

CAT: 0931-T207611-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T207611-01Size:10 mg
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CAS Number
220889-57-6
Target
Microtubule Associated
Related Pathways
Cytoskeletal Signaling
Bioactivity
Cis-9,10-Dehydroepothilone D (KOS-1584) is an epoxide derivative with antiproliferative properties and activity in tubulin polymerization. This compound is useful in the study of lung cancer, colon cancer, prostate cancer, and breast cancer.
Smiles
C(=C\C=1N=C(C)SC1)(\C)/[C@H]2OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C\C(\C)=C\C2
Molecular Formula
C27H39NO5S
Molecular Weight
489.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CAS Number220889-57-6
PubChem CID12046964
IUPAC Name(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
Molecular FormulaC27H39NO5S
Molecular Weight489.7
XLogP4.7
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity818
SMILES
C[C@H]1/C=C/C/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)/C
InChI
InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-23,25,29,31H,9,12,14H2,1-7H3/b10-8+,16-11+,18-13+/t17-,19+,22-,23-,25-/m0/s1
InChIKey
XAYAKDZVINDZGB-DABHVWELSA-N
Chemical Structure
2D Structure
2D structure of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CAS: 220889-57-6
CID: 12046964
Formula: C27H39NO5S
MW: 489.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.7
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass489.25489452
Monoisotopic Mass489.25489452
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity818
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-13657Cis-9,10-Dehydroepothilone D
HY-1062659,10-trans-Dehydroepothilone D
TRC-D452750-10MGcis-9,10-Dihydroxy-9,10-dihydrophenanthrene
O-1570.0100cis-9,10-Octadecenamide
MBS3920204-01Methyl cis-9,10-Methylenehexadecanoate
MBS5798414cis-9,10-Methyleneoctadecanoic Acid
MBS5754269cis-?9,10-?Epoxystearic acid
BUP16348-01Cis-?9, ?10-?Epoxystearic acid
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