(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11,12b-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate

CAS Registry Number®

160511-46-6

CAS Name

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11,12b-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate

Molecular Formula

C45H49NO13

Molecular Mass

811.87

Cite this Page

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11,12b-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=160511-46-6 (retrieved 2024-12-23) (CAS RN: 160511-46-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=FCMGXYOFDLQWFD-MHHARFCSSA-N

SMILES

O(C(=O)C1=CC=CC=C1)[C@H]2[C@@]3([C@@]4(O)[C@@](C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C=5C(C)(C)[C@@]2(O)C[C@H](OC([C@@H]([C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7)O)=O)C5C)(OC4)[H])[H]

Canonical SMILES

O=C(OC1C2C3(O)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(NC(=O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7

Other Names for this Substance

  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11,12b-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 6-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11,12b-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
  • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11,12b-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate
  • 4-Deacetylpaclitaxel
  • 4-Deacetyltaxol

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