chempirical

Angeloylgomisin O

C28H34O8CAS 83864-69-1498.57 g/mol

Open in Covalent MOL file
OOOOOOOO
AcetalAlkeneEsterEther

Properties

Molecular formula
C28H34O8
Molar mass
498.57 g/mol
Exact mass
498.2254 Da
logP
5.50Crippen estimate
Polar surface area
81.7 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
6
Stereocentres
R, 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
83864-69-1
SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C
InChIKey
PLKFSXFJGNZAER-XXDSNBTQSA-N
InChI
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1

Weigh it out

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

Work with Angeloylgomisin O

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

Benzoylgomisin O130783-32-367 % similar Schisantherin B58546-55-766 % similar Schisandrin B61281-37-656 % similar Gomisin N69176-52-956 % similar Schisandrin C61301-33-551 % similar Angeloylgomisin H66056-22-248 % similar Schisantherin A58546-56-845 % similar Gomisin G62956-48-345 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook