chempirical

Hypocrellin B

C30H24O9CAS 123940-54-5528.51 g/mol

Open in Covalent MOL file
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AlkeneEtherKetonePhenol

Properties

Molecular formula
C30H24O9
Molar mass
528.51 g/mol
Exact mass
528.1420 Da
Melting point
261–263 °C
logP
4.26Crippen estimate
Polar surface area
128.6 Ų
H-bond donors / acceptors
2 / 9
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
123940-54-5
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)C2
InChIKey
APTUSGMALOMQQL-UHFFFAOYSA-N
InChI
InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,32-33H,7H2,1-6H3

Weigh it out

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Names and synonyms

2 names
  • 1H-Cyclohepta[ghi]perylene-5,12-dione, 3-acetyl-6,11-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-
  • 3-Acetyl-6,11-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-1H-cyclohepta[ghi]perylene-5,12-dione

Work with Hypocrellin B

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 A77029-83-551 % similar Brevifolin90-24-433 % similar 2'-Hydroxy-4',5'-dimethoxyacetophenone20628-06-232 % similar Methyl vanillate3943-74-631 % similar Methyl 3-hydroxy-4-methoxybenzoate6702-50-731 % similar Methyl 3-hydroxy-4,5-dimethoxybenzoate83011-43-230 % similar 2-Hydroxy-4,5-dimethoxybenzoic acid5722-93-030 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook