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Prugosene C1

PubChem CID: 24770806

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Compound Synonyms Prugosene C1, (4R,5R)-4-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-2,4,5-trimethylcyclopent-2-en-1-one, (4R,5R)-4-((1E,3E,5E,7E,9E)-10-((2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl)-2,4,5-trimethylcyclopent-2-en-1-one, CHEBI:203774
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 865.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (4R,5R)-4-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-2,4,5-trimethylcyclopent-2-en-1-one
Prediction Hob 1.0
Xlogp 5.7
Molecular Formula C27H36O3
Prediction Swissadme 0.0
Inchi Key AWKOIWWVZPOTLM-UQSVYCHCSA-N
Fcsp3 0.4444444444444444
Logs -4.614
Rotatable Bond Count 6.0
Logd 2.57
Compound Name Prugosene C1
Prediction Hob Swissadme 0.0
Exact Mass 408.266
Formal Charge 0.0
Monoisotopic Mass 408.266
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 408.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 5.0
Esol -5.5493084
Inchi InChI=1S/C27H36O3/c1-19(25-21(3)18-27(7,29)23(5)30-25)15-13-11-9-8-10-12-14-16-26(6)17-20(2)24(28)22(26)4/h8-18,22-23,25,29H,1-7H3/b9-8+,12-10+,13-11+,16-14+,19-15+/t22-,23+,25-,26+,27+/m0/s1
Smiles C[C@H]1C(=O)C(=C[C@@]1(C)/C=C/C=C/C=C/C=C/C=C(\C)/[C@H]2C(=C[C@@]([C@H](O2)C)(C)O)C)C
Nring 2.0
Defined Bond Stereocenter Count 5.0

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