3aH-Cyclopentacyclododecene-1,2,3a,4,9,10,11,13-octol, 1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-2,5,8,8-tetramethyl-12-methylene-, 2,4,9,11,13-pentaacetate 1-benzoate, (1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-

CAS Registry Number®

210108-90-0
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CAS Name

3aH-Cyclopentacyclododecene-1,2,3a,4,9,10,11,13-octol, 1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-2,5,8,8-tetramethyl-12-methylene-, 2,4,9,11,13-pentaacetate 1-benzoate, (1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-

Molecular Formula

C37H48O14

Molecular Mass

716.77

Cite this Page

3aH-Cyclopentacyclododecene-1,2,3a,4,9,10,11,13-octol, 1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-2,5,8,8-tetramethyl-12-methylene-, 2,4,9,11,13-pentaacetate 1-benzoate, (1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=210108-90-0 (retrieved 2024-07-27) (CAS RN: 210108-90-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C37H48O14/c1-19-16-17-35(8,9)33(49-24(6)41)28(43)30(47-22(4)39)20(2)29(46-21(3)38)27-32(50-34(44)26-14-12-11-13-15-26)36(10,51-25(7)42)18-37(27,45)31(19)48-23(5)40/h11-17,19,27-33,43,45H,2,18H2,1,3-10H3/b17-16-/t19-,27-,28+,29-,30-,31-,32+,33+,36+,37+/m0/s1

InChIKey

InChIKey=FPNGPBYYMDKBKJ-RPNOQZHMSA-N

SMILES

O(C(=O)C1=CC=CC=C1)[C@@H]2[C@]3([C@@](O)([C@@H](OC(C)=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)C(=C)[C@@H]3OC(C)=O)C[C@]2(OC(C)=O)C)[H]

Canonical SMILES

O=C(OC1C2C(OC(=O)C)C(=C)C(OC(=O)C)C(O)C(OC(=O)C)C(C=CC(C)C(OC(=O)C)C2(O)CC1(OC(=O)C)C)(C)C)C=3C=CC=CC3

Other Names for this Substance

  • 3aH-Cyclopentacyclododecene-1,2,3a,4,9,10,11,13-octol, 1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-2,5,8,8-tetramethyl-12-methylene-, 2,4,9,11,13-pentaacetate 1-benzoate, (1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-
  • Jatrophane 6