chempirical

Pseudohypericin

C30H16O9CAS 55954-61-5520.45 g/mol

Open in Covalent MOL file
OHOOHHOOHHOOHOOH
AlcoholKetonePhenol

Properties

Molecular formula
C30H16O9
Molar mass
520.45 g/mol
Exact mass
520.0794 Da
logP
4.26Crippen estimate
Polar surface area
175.8 Ų
H-bond donors / acceptors
7 / 9
Rotatable bonds
1

Identifiers

CAS number
55954-61-5
SMILES
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78
InChIKey
YXBUQQDFTYOHQI-UHFFFAOYSA-N
InChI
InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3

Weigh it out

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

Names and synonyms

2 names
  • Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl-, stereoisomer
  • 1,3,4,6,8,13-Hexahydroxy-10-(hydroxymethyl)-11-methylphenanthro[1,10,9,8-opqra]perylene-7,14-dione stereoisomer

Work with Pseudohypericin

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

Hypericin548-04-976 % similar Aloe emodin481-72-135 % similar Lucidin478-08-033 % similar Emodin518-82-133 % similar Dimesityl ketone5623-45-032 % similar Chrysophanol481-74-331 % similar Dithranol1143-38-031 % similar 2′-Hydroxy-4′,5′-dimethylacetophenone36436-65-431 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia