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(Z)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid

PubChem CID: 44575842

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Compound Synonyms OBACUNOIC ACID, CHEMBL484838
Prediction Swissadme 1.0
Topological Polar Surface Area 127.0
Hydrogen Bond Donor Count 2.0
Inchi Key GUIYORVNNIUEBH-FNYHXWLVSA-N
Fcsp3 0.6538461538461539
Rotatable Bond Count 4.0
Heavy Atom Count 34.0
Compound Name (Z)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid
Prediction Hob Swissadme 0.0
Exact Mass 472.21
Formal Charge 0.0
Monoisotopic Mass 472.21
Isotope Atom Count 0.0
Molecular Complexity 972.0
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 472.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 8.0
Iupac Name (Z)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -4.063534329411765
Inchi InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19-,20-,23-,24+,25+,26-/m1/s1
Smiles C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)O[C@@H]2C5=COC=C5)C)C(C)(C)O)(C)/C=C\C(=O)O
Xlogp 2.3
Defined Bond Stereocenter Count 1.0
Molecular Formula C26H32O8

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