chempirical

Hypocrellin A

C30H26O10CAS 77029-83-5546.53 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C30H26O10
Molar mass
546.53 g/mol
Exact mass
546.1526 Da
Melting point
209–210 °C
logP
3.32Crippen estimate
Polar surface area
148.8 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
77029-83-5
SMILES
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(C(C)=O)C(C)(O)C2
InChIKey
BQJKVFXDDMQLBE-UHFFFAOYSA-N
InChI
InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32-33,36H,9H2,1-6H3

Weigh it out

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

Names and synonyms

5 names
  • 1H-Cyclohepta[ghi]perylene-5,12-dione, 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-, stereoisomer
  • Stereoisomer of 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-1H-cyclohepta[ghi]perylene-5,12-dione
  • Hypocrellin
  • (1R,2S,P)-Hypocrellin A
  • [P(S),14S,15R]-Hypocrellin A

Work with Hypocrellin A

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

Hypocrellin B123940-54-551 % similar Brevifolin90-24-432 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook