chempirical

Praeruptorin E

C24H28O7CAS 78478-28-1428.48 g/mol

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AlkeneEsterEther

Properties

Molecular formula
C24H28O7
Molar mass
428.48 g/mol
Exact mass
428.1835 Da
logP
4.47Crippen estimate
Polar surface area
92.0 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
5
Stereocentres
S, Sin SMILES atom order
Double bonds
ZE/Z, in SMILES order

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
78478-28-1
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
InChIKey
UFUVJROSOIXJGR-WLISBCLRSA-N
InChI
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1

Weigh it out

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

Work with Praeruptorin E

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Praeruptorin C72463-77-5Enantiomer

Similar compounds

Praeruptorin B81740-07-081 % similar Praeruptorin A73069-25-776 % similar Praeruptorin A73069-27-976 % similar (+)-Pteryxin13161-75-674 % similar Columbianadin5058-13-951 % similar Columbianetin acetate23180-65-636 % similar (+)-Decursin5928-25-634 % similar Meranzin23971-42-833 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook