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Orthosiphol R

PubChem CID: 44583688

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Compound Synonyms orthosiphol R, ((2S,3S,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl) benzoate, [(2S,3S,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate, CHEMBL508513, 460741-47-3
Topological Polar Surface Area 183.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 50.0
Isotope Atom Count 0.0
Molecular Complexity 1360.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id n.a.
Iupac Name [(2S,3S,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Prediction Hob 0.0
Xlogp 4.3
Molecular Formula C38H44O12
Prediction Swissadme 0.0
Inchi Key UVLMOXBOUWFDIG-PQEFSWHNSA-N
Fcsp3 0.5
Logs -4.312
Rotatable Bond Count 11.0
Logd 2.974
Compound Name Orthosiphol R
Prediction Hob Swissadme 0.0
Exact Mass 692.283
Formal Charge 0.0
Monoisotopic Mass 692.283
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 692.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.308299600000001
Inchi InChI=1S/C38H44O12/c1-8-36(6)29(42)27(49-32(43)22-15-11-9-12-16-22)28-37(7)24(19-25(47-20(2)39)38(28,46)34(36)45)35(4,5)30(48-21(3)40)26(41)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26-,27-,28+,29+,30+,31-,36-,37-,38-/m0/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@@H]([C@H]3OC(=O)C4=CC=CC=C4)O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C
Nring 5.0
Defined Bond Stereocenter Count 0.0