Terminology Service for NFDI4Health

12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin

Go to external page http://purl.obolibrary.org/obo/CHEBI_68040


A scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species.

Term info

Label

12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin

Synonyms
  • (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-ol
database cross reference
Subsets

3_STAR

IUPAC NAME
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-ol [ IUPAC ]

charge

0

formula

C26H42O3

has obo namespace

chebi_ontology

id

CHEBI:68040

inchi

InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17-,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1

inchikey

BIJAKZXAJWXIHK-GLJICWRDSA-N

mass

402.60990

monoisotopicmass

402.31340

smiles

CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]12