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Substance Name: 1-Dehydroxybaccatin VI
RN: 125037-14-1
InChIKey: JHPBZGSKESVROC-IGIVFXLZSA-N

Note

  • From Taxus mairei.

Molecular Formula

  • C37-H46-O13

Molecular Weight

  • 698.7574
 
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Names and Synonyms

Name of Substance

  • 1-Dehydroxybaccatin VI

Synonym

  • (2aR-(2aalpha,4beta,4abeta,5alpha,6beta,9alpha,11beta,12alpha,12aalpha,12balpha))-3,4,4a,5,6,9,10,11,12,12a-Decahydro-4a,8,13,13-tetramethyl-7,14-methano-1H-cyclodeca(3,4)benz(1,2-b)oxete-4,5,6,9,12,12b(2aH)-hexol 4,5,6,9,12b-pentaacetate 12-benzoate

Systematic Name

  • 7,14-Methano-1H-cyclodeca(3,4)benz(1,2-b)oxete-4,5,6,9,12,12b(2aH)-hexol, 3,4,4a,5,6,9,10,11,12,12a-decahydro-4a,8,13,13-tetramethyl-, 4,5,6,9,12b-pentaacetate 12-benzoate, (2aR-(2aalpha,4beta,4abeta,5alpha,6beta,9alpha,11beta,12alpha,12aalpha,12balpha))-

Registry Numbers

CAS Registry Number

  • 125037-14-1

System Generated Number

  • 0125037141

Structure Descriptors

InChI

1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26-,27-,28+,30+,31+,32-,33-,36+,37-/m0/s1

InChIKey

JHPBZGSKESVROC-IGIVFXLZSA-N

Smiles

CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)c5ccccc5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C