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Ixabepilone

CAT: 1299-RM-E043000-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E043000-01Size:10 mg
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CAS Number
219989-84-1
Synonyms
(1S,3S,7S,10R,11S,12S,16R) -7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[ (1E) -1-methyl-2- (2-methyl-4-thiazolyl) ethenyl]-17-Oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione; Azaepothilone B; BMS 247550; BMS
Molecular Formula
C27H42N2O5S
Molecular Weight
506.7
Target Alternative Name
Ixabepilone
Product Name Synonym
(1S,3S,7S,10R,11S,12S,16R) -7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[ (1E) -1-methyl-2- (2-methyl-4-thiazolyl) ethenyl]-17-Oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione; Azaepothilone B; BMS 247550; BMS

Chemical Information

Ixabepilone

Ixabepilone is a macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a lactam, an epoxide, a member of 1,3-thiazoles, a macrocycle and a beta-hydroxy ketone.

CAS Number219989-84-1
PubChem CID6445540
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
Molecular FormulaC27H42N2O5S
Molecular Weight506.7
XLogP3.6
Topological Polar Surface Area140
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity817
SMILES
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
InChI
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKey
FABUFPQFXZVHFB-PVYNADRNSA-N
Chemical Structure
2D Structure
2D structure of Ixabepilone
CAS: 219989-84-1
CID: 6445540
Formula: C27H42N2O5S
MW: 506.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.7
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass506.28144362
Monoisotopic Mass506.28144362
Topological Polar Surface Area140 Ų
Heavy Atom Count35
Formal Charge0
Complexity817
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

Alternative Products

CatalogName
TRC-I941990-25MGIxabepilone

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