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Epothilone D (synthetic)

CAT: 0572-TRC-E589000-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E589000-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
189453-10-9
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
C[C@H]1CCC\C=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c2csc(C)n2)\C
Molecular Formula
C26 H39 N O5 S
Molecular Weight
477.66
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
Additionnal Information
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
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Epothilone D

Epothilone D is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has a role as a microtubule-stabilising agent.

CAS Number189453-10-9
PubChem CID447865
IUPAC Name(4S,7R,8S,9S,13Z,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-oxacyclohexadec-13-ene-2,6-dione
Molecular FormulaC27H41NO5S
Molecular Weight491.7
XLogP5
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity777
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)/C
InChI
InChI=1S/C27H41NO5S/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/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
InChIKey
XOZIUKBZLSUILX-GIQCAXHBSA-N
Chemical Structure
2D Structure
2D structure of Epothilone D
CAS: 189453-10-9
CID: 447865
Formula: C27H41NO5S
MW: 491.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.7
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass491.27054458
Monoisotopic Mass491.27054458
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity777
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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Alternative Products

CatalogName
FE22752-01Epothilone D (synthetic)
sc-203944Epothilone B, Synthetic
274967-01Epothilone B (synthetic)
MBS6105954-01Epothilone B (synthetic) (EpoB)
HY-W754654Epothilone B-d3 (synthetic)
274968Epothilone D (synthetic) discontinued. See E3428-75C
MBS6101905-01Epothilone D (synthetic) (12,13-Deoxyepothilone B, EpoA)
M18061-01Epothilone A

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