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Methyl oleanonate

PubChem CID: 10695622

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Compound Synonyms Methyl oleanonate, 1721-58-0, 3-Oxoolean-12-en-28-oic acid methyl ester, CHEMBL1631518, 3-Oxo-olean-12-en-28-oic acid methyl ester, SCHEMBL16152971, DTXSID201316509, HY-N7624, BDBM50456758, AKOS040763800, DA-65391, MS-28660, CS-0134812, G13571, 3-Oxo-18beta-olean-12-en-28-oic acid methyl ester, methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate, methyl (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylate
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 942.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id P18031, n.a., P40763, Q16236
Iupac Name methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
Prediction Hob 0.0
Xlogp 7.5
Molecular Formula C31H48O3
Prediction Swissadme 0.0
Inchi Key PPMUFCXCVKVCSV-VNNAKPRGSA-N
Fcsp3 0.8709677419354839
Logs -6.032
Rotatable Bond Count 2.0
Logd 5.24
Compound Name Methyl oleanonate
Prediction Hob Swissadme 0.0
Exact Mass 468.36
Formal Charge 0.0
Monoisotopic Mass 468.36
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 468.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -7.3390764000000015
Inchi InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1
Smiles C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0