AG002DOU

189453-10-9 | Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (4S,7R,8S,9S,13Z,16S)-

AG002DOU

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CAS Number	189453-10-9
Catalog Number	AG002DOU(AGN-PC-0QIY3R)
Chemical Name	Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (4S,7R,8S,9S,13Z,16S)-
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
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
InChI Key	XOZIUKBZLSUILX-GIQCAXHBSA-N
MDL Number	MFCD27976357
Molecular Formula	C27H41NO5S
Molecular Weight	491.6831
SMILES	O[C@@H]([C@@H](C)CCC/C(C)=CC[C@@H](/C(C)=CC1=CSC(C)=N1)OC2=O)[C@@H](C)C(C(C)(C)[C@@H](O)C2)=O
UNII	T0358E0YUF
Synonyms	12,13-desoxyepothilone B, dEpoB cpd, desoxyepothilone B, epothilon D, epothilone B, desoxy, epothilone D, epothiolone D, KOS 862, KOS-862, KOS862, Epothilone D, Desoxyepothilone b, 189453-10-9, (-)-Desoxyepothilone B, KOS-862, 12,13-Desoxyepothilone B, KOS 862, UNII-T0358E0YUF, (-)-Epothilone D, NSC-703147, T0358E0YUF, CHEBI:29579, 12,13-Deoxyepothilone B, NSC 703147, Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (4S,7R,8S,9S,13Z,16S)-, Epo D, (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione, (4S,7R,8S,9S,16S,Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)oxacyclohexadec-13-ene-2,6-dione, EPD, dEpoB, Epothilon D, (E)-Epothilone D, AC1L9LBS, SCHEMBL4415, 12,13-Desoxy-Epothilone B, CHEMBL96172, Z-12,13-desoxyepothilone B, EX-A495, XOZIUKBZLSUILX-GIQCAXHBSA-N, Oxacyclohexadec-13-ene-2,6-dione, 4,6-dihydroxy-5,5,7,9,13-pentamethyl-16-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (4S,7R,8S,9S,13Z,16S)-, Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (4S-(4R*,7S,8R*,9R*,13Z,16R*(E)))-, ZINC3951739, Biologically synthesized Epothilone D, LMPK04000001, MFCD27976357, NSC703147, NSC721085, AKOS025401598, AM81237, CS-0655, DB01873, NSC-721085, AC-22616, AN-30458, HY-15278, AB0211032, C12039, S-7723, (4S,7R,8S,9s,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-(1e)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl-oxacyclohexadec-13-ene-2,6-dione, (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]oxacyclohexadec-13-ene-2,6-dione, (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, (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]oxacyclohexadec-13-ene-2,6-dione, (4S-(4R*,8R*,9R*,13Z,16R*(E)))-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-(1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)oxacyclohexadec-13-ene-2,6-dione, KOS-862|||12,13-Desoxyepothilone B|||(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, Oxacyclohexadec-13-ene-2,6-dione,4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-,(4S,7R,8S,9S,13Z,16S)-, Epothilone, D0N4OZ, C27-H41-N-O5-S, CID447865, ACN-038343, A3394, A11412, R-1492, Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy -5,5,7,9,13-pentamethyl-16-(1E)-1-methyl-2- (2-methyl-4-thiazolyl)ethenyl-, (4S,7R,8S,9S,13Z,16S)-,

Complexity	777
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	2
Exact Mass	491.271g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	491.687g/mol
Monoisotopic Mass	491.271g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	125A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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