chempirical

Pseudolaric acid B

C23H28O8CAS 82508-31-4432.47 g/mol

Open in Covalent MOL file
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AlkeneCarboxylic acidEsterLactone

Properties

Molecular formula
C23H28O8
Molar mass
432.47 g/mol
Exact mass
432.1784 Da
Melting point
143–144 °C
logP
2.87Crippen estimate
Polar surface area
116.2 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
5
Stereocentres
R, S, R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
82508-31-4
SMILES
COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1
InChIKey
VDGOFNMYZYBUDT-YDRCMHEVSA-N
InChI
InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • 1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-[(1E,3E)-4-carboxy-1,3-pentadien-1-yl]-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3R,4S,4aS,9aR)-
  • 1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-(4-carboxy-1,3-pentadienyl)-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, [3R-[3α(1E,3E),4α,4aα,9aα]]-
  • 1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-[(1E,3E)-4-carboxy-1,3-pentadienyl]-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3R,4S,4aS,9aR)-
  • NSC 615488
  • Pseudolarix acid B
  • (-)-Pseudolaric acid B
  • O-Acetylpseudolaric acid C

Work with Pseudolaric acid 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

Pseudolaric acid A82508-32-578 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook