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Substance Name: 2'-Acetyltaxol
RN: 92950-40-8
InChIKey: IHVCSECZNFZVKP-XOVTVWCYSA-N

Molecular Weight

  • 895.95
 
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Names and Synonyms

Name of Substance

  • 2'-Acetyltaxol

Synonym

  • Taxol 2'-acetate

Systematic Name

  • Benzenepropanoic acid, alpha-(acetyloxy)-beta-(benzoylamino)-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR

Registry Numbers

CAS Registry Number

  • 92950-40-8

System Generated Number

  • 0092950408

Structure Descriptors

InChI

1S/C49H53NO15/c1-26-33(63-45(58)39(62-28(3)52)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,34(54)23-35-48(40,25-60-35)65-29(4)53)41(55)38(61-27(2)51)36(26)46(49,5)6/h8-22,33-35,37-40,42,54,59H,23-25H2,1-7H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1

InChIKey

IHVCSECZNFZVKP-XOVTVWCYSA-N

Smiles

O([C@@H](C(=O)O[C@@H]1C(C)=C2C(C)(C)[C@](O)(C1)[C@@H](OC(c1ccccc1)=O)[C@@H]1[C@@]3([C@@H](C[C@@H](O)[C@@]1(C)C([C@@H]2OC(C)=O)=O)OC3)OC(C)=O)[C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)C