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Ixabepilone - ≥99%, high purity , CAS No.219989-84-1
Basic Description
Specifications & Purity
≥99%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Macrolides and analogues
Subclass
Epothilones and analogues
Intermediate Tree Nodes
Not available
Direct Parent
Epothilones and analogues
Alternative Parents
Macrolactams 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Lactams Cyclic ketones Oxacyclic compounds Epoxides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Epothilone - Macrolactam - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Ketone - Lactam - Secondary alcohol - Cyclic ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring.
External Descriptors
epoxide - 1,3-thiazole - lactam - beta-hydroxy ketone - macrocycle
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
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
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
Smiles
CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C
Isomeric 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
PubChem CID
6445540
Molecular Weight
506.7
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
506.700 g/mol
XLogP3
3.600
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
2
Exact Mass
506.281 Da
Monoisotopic Mass
506.281 Da
Topological Polar Surface Area
140.000 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
817.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
7
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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