Simplexin

CAS Registry Number®

1404-62-2
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CAS Name

Simplexin

Molecular Formula

C30H44O8

Molecular Mass

532.67

Cite this Page

Simplexin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1404-62-2 (retrieved 2024-05-03) (CAS RN: 1404-62-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1

InChIKey

InChIKey=JAQJQYMDHBSCKO-JDVVNZBPSA-N

SMILES

C[C@H]1[C@@]23[C@@]([C@]4([C@](CO)(O4)[C@@H](O)[C@@]5(O)[C@]2(C=C(C)C5=O)[H])[H])([C@@]6([C@](C(C)=C)(C1)O[C@](CCCCCCCCC)(O3)O6)[H])[H]

Canonical SMILES

O=C1C(=CC2C1(O)C(O)C3(OC3C4C5OC6(OC5(C(=C)C)CC(C)C24O6)CCCCCCCCC)CO)C

Other Names for this Substance

  • 6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-
  • Simplexin
  • (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one
  • 6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, [2S-(2α,3aβ,3bβ,3cβ,4aβ,5β,5aβ,8aα,8bα,9α,10aβ)]-
  • Pimelea factor P1

View All

Deleted or Replaced CAS Registry Numbers

57207-89-3

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