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12-epi-deoxoscalarin

Go to external page http://purl.obolibrary.org/obo/CHEBI_68041

A scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species.

Term info

Label

12-epi-deoxoscalarin

Synonyms
  • (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-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-yl acetate
database cross reference
Subsets

3_STAR

IUPAC NAME
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-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-yl acetate [ IUPAC ]

charge

0

formula

C27H42O4

has obo namespace

chebi_ontology

id

CHEBI:68041

inchi

InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21+,22+,23+,25-,26-,27+/m0/s1

inchikey

IDZDIJBVDDHIIM-MWZFGUNWSA-N

mass

430.62000

monoisotopicmass

430.30831

smiles

CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C