Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C19H30O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,20-21H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16-,18-,19-/m0/s1
SMILES O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@H]3CCC1=O)C
InChI Key HILNXGBHRIVSOD-PPMYXAGCSA-N
Molecular Formula C19H30O3
Exact Mass 306.440 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HILNXGBHRIVSOD-PPMYXAGCSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/HILNXGBHRIVSOD-PPMYXAGCSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • (2S,3S,5S,8R,9S,10S,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL11970568 SureChEMBL
    46902100 PubChem
    QUWZIU CCDC
    The data in this table is sourced from UniChem at EBI.