Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C30H50O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h9-11,20-22,24-28H,8,12-19H2,1-7H3/b10-9+/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1
SMILES CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC)C
InChI Key WAIQWYALYSCYLA-LVVYUBKHSA-N
Molecular Formula C30H50O
Exact Mass 426.717 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WAIQWYALYSCYLA-LVVYUBKHSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/WAIQWYALYSCYLA-LVVYUBKHSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15462400 surechembl
    11430250 pubchem
    The data in this table is sourced from UniChem at EBI.