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Substance Name: Ortataxel [INN]
RN: 186348-23-2
UNII: 8H61Y4E29N
InChIKey: BWKDAMBGCPRVPI-ZQRPHVBESA-N

Molecular Formula

  • C44-H57-N-O17

Molecular Weight

  • 871.9243
 
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Names and Synonyms

Name of Substance

  • Ortataxel [INN]

Synonyms

  • (3aS,4R,5E,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-7,12a-Bis(acetyloxy)-13-(benzoyloxy)-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahydro-6,13a-methano-13aH-oxeto(2',3':5',6')benzo(1',2':4,5)cyclodeca(1,2-d)-1,3-dioxol-4-yl(2R,3S)-3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-5-methylhexanoate
  • BAY 59-8862
  • IDN 5109
  • Ortataxel
  • SB-T 101131
  • UNII-8H61Y4E29N

Systematic Name

  • Hexanoic acid, 3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-5-methyl-, (3aS,4R,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-7,12a-bis(acetyloxy)-13-(benzoyloxy)-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahydro-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-6,13a-methano-13aH-oxeto(2'',3'':5',6')benzo(1',2':4,5)cyclodeca(1,2-d)-1,3-dioxol-4-yl ester, (2R,3S)-

Registry Numbers

CAS Registry Number

  • 186348-23-2

FDA UNII

  • 8H61Y4E29N

System Generated Number

  • 0186348232

Structure Descriptors

InChI

1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1

InChIKey

BWKDAMBGCPRVPI-ZQRPHVBESA-N

Smiles

CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C1C)C3(C)C)OC(=O)C