Want to comment
on this record?

(3R,3'S,5'R,9cis,11cis)-3,3',8'-Trihydroxy-7,8-didehydro-β,κ-caroten-6'-one

ChemSpider ID: 9941856
Molecular Formula: C₄₀H₅₄O₄
Average mass: 598.85437 Da
Monoisotopic mass: 598.402222 Da
Systematic name

(3R,3'S,5'R,9cis,11cis)-3,3',8'-Trihydroxy-7,8-didehydro-β,κ-caroten-6'-one
SMILES and InChIs

SMILES:

O=C(\C=C(/O)\C(=C\C=C\C(=C\C=C\C=C(\C=C/C=C(\C#C\C1=C(/C)C[C@@H](O)CC1(C)C)C)C)C)C)[C@]2(C)C[C@@H](O)CC2(C)C Copied

Std. InChI:

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13-,19-14+,28-15+,29-16+,30-18-,31-20+,36-24-/t33-,34+,40+/m1/s1 Copied

Std. InChIKey:

WSLGBPCJDUQFND-LIGOTRDOSA-N Copied
Cite this record
CSID:9941856, http://www.chemspider.com/Chemical-Structure.9941856.html (accessed 14:14, Jun 19, 2013) Copied

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library