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Euscaphic Acid Methyl Ester

PubChem CID: 14314584

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Compound Synonyms Euscaphic Acid Methyl Ester, CHEMBL2089025, methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 972.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id n.a.
Iupac Name methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp 5.3
Molecular Formula C31H50O5
Prediction Swissadme 0.0
Inchi Key RQWXHGLRDYGNGZ-VFBRRWPOSA-N
Fcsp3 0.9032258064516128
Logs -5.014
Rotatable Bond Count 2.0
Logd 4.64
Compound Name Euscaphic Acid Methyl Ester
Prediction Hob Swissadme 0.0
Exact Mass 502.366
Formal Charge 0.0
Monoisotopic Mass 502.366
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 502.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.151363200000002
Inchi InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3/t18-,20-,21+,22-,23-,24-,27+,28-,29-,30-,31+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC
Nring 5.0
Defined Bond Stereocenter Count 0.0