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Strongylophorin-3

PubChem CID: 14564364

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Compound Synonyms strongylophorine-3, Strongylophorin-3, CHEMBL466374, BDBM50115388
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 722.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id P18031
Iupac Name (1R,2S,11S,14R,15R,19S,20R)-6-hydroxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid
Prediction Hob 1.0
Target Id NPT178
Xlogp 6.3
Molecular Formula C26H36O4
Prediction Swissadme 0.0
Inchi Key SSYYQRHNVQFDDJ-OTUFAOMXSA-N
Fcsp3 0.7307692307692307
Logs -3.836
Rotatable Bond Count 1.0
Logd 4.251
Compound Name Strongylophorin-3
Prediction Hob Swissadme 0.0
Exact Mass 412.261
Formal Charge 0.0
Monoisotopic Mass 412.261
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 412.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -6.480434000000002
Inchi InChI=1S/C26H36O4/c1-23-10-5-11-25(3,22(28)29)20(23)8-12-24(2)19(23)9-13-26(4)21(24)15-16-14-17(27)6-7-18(16)30-26/h6-7,14,19-21,27H,5,8-13,15H2,1-4H3,(H,28,29)/t19-,20-,21+,23-,24-,25+,26+/m1/s1
Smiles C[C@]12CCC[C@]([C@@H]1CC[C@@]3([C@@H]2CC[C@]4([C@H]3CC5=C(O4)C=CC(=C5)O)C)C)(C)C(=O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0