chempirical

Hypericin

C30H16O8CAS 548-04-9504.45 g/mol

Open in Covalent MOL file
OHOOHHOOHHOOHO
KetonePhenol

Properties

Molecular formula
C30H16O8
Molar mass
504.45 g/mol
Exact mass
504.0845 Da
logP
5.08Crippen estimate
Polar surface area
155.5 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
0

Identifiers

CAS number
548-04-9
SMILES
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey
BTXNYTINYBABQR-UHFFFAOYSA-N
InChI
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer
  • Stereoisomer of 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione
  • Cyclosan
  • Cyclo-werol
  • Hypericum red
  • 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione P-conformer
  • NSC 407313
  • Hyperflav

Work with Hypericin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pseudohypericin55954-61-576 % similar Dimesityl ketone5623-45-040 % similar Emodin518-82-140 % similar 1,4,5,8-Tetrahydroxy-9,10-anthracenedione81-60-739 % similar 2,5-Dimethylhydroquinone615-90-739 % similar 2′-Hydroxy-4′,5′-dimethylacetophenone36436-65-438 % similar Chrysophanol481-74-338 % similar 2,4-Diacetylphloroglucinol2161-86-637 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia