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Substance Name: Ivain III
RN: 79495-89-9
InChIKey: NEMGZSJMBWCSHO-COKRFBQZSA-N

Molecular Formula

  • C30-H46-O11

Molecular Weight

  • 582.682
 
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Names and Synonyms

Results Name

  • Ivain III

Synonym

  • Caryoptinol, 15-ethoxy-14,15-dihydro-2-hydroxy-, 3-(2-methylpropanoate), (2beta,3beta)-

Systematic Names

  • Propanoic acid, 2-methyl-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S,3aS,6aR)-5-ethoxyhexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester
  • Propanoic acid, 2-methyl-, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(5-ethoxyhexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (1R-(1alpha,2beta,3beta,4abeta,5beta(2S*,3aS*,6aR*),6alpha,8alpha,8aalpha))-(partial)-

Registry Numbers

CAS Registry Number

  • 79495-89-9

System Generated Number

  • 0079495899

Structure Descriptors

InChI

1S/C30H46O11/c1-8-35-24-11-19-10-22(39-27(19)40-24)28(7)16(4)9-23(38-18(6)32)29(13-36-17(5)31)21(28)12-20(33)25(30(29)14-37-30)41-26(34)15(2)3/h15-16,19-25,27,33H,8-14H2,1-7H3/t16-,19+,20+,21-,22?,23+,24?,25+,27-,28+,29+,30-/m1/s1

InChIKey

NEMGZSJMBWCSHO-COKRFBQZSA-N

Smiles

C(C(C)C)(=O)O[C@@H]1[C@@]2([C@@]3([C@H](C[C@H]([C@]([C@H]3C[C@@H]1O)(C)[C@@H]1C[C@@H]3[C@H](O1)O[C@@H](C3)OCC)C)OC(=O)C)COC(=O)C)OC2