(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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 (αR,βS)-α-hydroxy-β-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoate

CAS Registry Number®

219783-77-4
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CAS Name

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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 (αR,βS)-α-hydroxy-β-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoate

Molecular Formula

C49H53NO14

Molecular Mass

879.94

Cite this Page

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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 (αR,βS)-α-hydroxy-β-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=219783-77-4 (retrieved 2024-05-21) (CAS RN: 219783-77-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    149-150 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C49H53NO14/c1-27-33(62-45(58)39(55)38(31-18-12-8-13-19-31)50-36(54)23-22-30-16-10-7-11-17-30)25-49(59)43(63-44(57)32-20-14-9-15-21-32)41-47(6,34(53)24-35-48(41,26-60-35)64-29(3)52)42(56)40(61-28(2)51)37(27)46(49,4)5/h7-23,33-35,38-41,43,53,55,59H,24-26H2,1-6H3,(H,50,54)/b23-22+/t33-,34-,35+,38-,39+,40+,41-,43-,47+,48-,49+/m0/s1

InChIKey

InChIKey=SESDEFPIFUOEIX-UFWAFWIVSA-N

SMILES

O(C(C)=O)[C@]12[C@]3([C@H](OC(=O)C4=CC=CC=C4)[C@@]5(O)C(C)(C)C([C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@]1(OC2)[H])=C(C)[C@@H](OC([C@@H]([C@@H](NC(/C=C/C6=CC=CC=C6)=O)C7=CC=CC=C7)O)=O)C5)[H]

Canonical SMILES

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

Other Names for this Substance

  • Benzenepropanoic acid, α-hydroxy-β-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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, (αR,βS)-
  • Benzenepropanoic acid, α-hydroxy-β-[[(2E)-1-oxo-3-phenyl-2-propenyl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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, (αR,βS)-
  • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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 (αR,βS)-α-hydroxy-β-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoate

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