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Himeic Acid A

PubChem CID: 11774903

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Compound Synonyms Himeic Acid A, (E)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxopyran-2-yl]undec-10-enoic acid, Himeic acid A_120102, CHEMBL2046773, SCHEMBL23760360, CHEBI:214481, (10e)-11-(5-{[(3s)-3-carboxybutanoyl]carbamoyl}-4-oxo-4h-pyran-2-yl)-10-undecenoic acid
Topological Polar Surface Area 147.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 778.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (E)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxopyran-2-yl]undec-10-enoic acid
Prediction Hob 0.0
Xlogp 3.4
Molecular Formula C22H29NO8
Prediction Swissadme 0.0
Inchi Key OKGLROPOZIVCCZ-HQPKTYMTSA-N
Fcsp3 0.5
Logs -3.409
Rotatable Bond Count 14.0
Logd 1.658
Compound Name Himeic Acid A
Prediction Hob Swissadme 0.0
Exact Mass 435.189
Formal Charge 0.0
Monoisotopic Mass 435.189
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 435.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -2.638158406451615
Inchi InChI=1S/C22H29NO8/c1-15(22(29)30)12-19(25)23-21(28)17-14-31-16(13-18(17)24)10-8-6-4-2-3-5-7-9-11-20(26)27/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,26,27)(H,29,30)(H,23,25,28)/b10-8+/t15-/m0/s1
Smiles C[C@@H](CC(=O)NC(=O)C1=COC(=CC1=O)/C=C/CCCCCCCCC(=O)O)C(=O)O
Nring 1.0
Defined Bond Stereocenter Count 1.0