Ixabepilone

CAT: 1299-RM-E043000-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E043000-04Size:100 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

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 Number	219989-84-1
PubChem CID	6445540
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 Formula	C27H42N2O5S
Molecular Weight	506.7
XLogP	3.6
Topological Polar Surface Area	140
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	35
Formal Charge	0
Complexity	817

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

CAS: 219989-84-1

CID: 6445540

Formula: C27H42N2O5S

MW: 506.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	506.7
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	506.28144362
Monoisotopic Mass	506.28144362
Topological Polar Surface Area	140 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	817
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T6864-01	Ixabepilone

Ixabepilone

Chemical Information

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