IUPAC Traditional

(Z)-N-[(2R)-3-{[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid

Compound number MolPort-046-590-000
Molecular weight 811.881
InChI key TYLVGQKNNUHXIP-SEWFTMAUSA-N
Molecular formula C45H49NO13
DMSO Solubility Unknown
SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)C(\N=C(/O)c3ccccc3)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C |t:55|
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More Information

Compound identifiers

Compound number
MolPort-046-590-000
CAS number
78454-17-8

Names, Synonyms and 3rd Party Identifiers

7-EPI-10-DEACETYLTAXOL
MFCD07779154

InChI

InChI
1/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33?,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChI key
TYLVGQKNNUHXIP-SEWFTMAUSA-N

Formula

Molecular formula
C45H49NO13
Molecular weight
811.881

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