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[(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-3,4,5,11-tetrahydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

PubChem CID: 23642403

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Compound Synonyms CHEMBL400942
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-3,4,5,11-tetrahydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
Prediction Hob 0.0
Xlogp 2.3
Molecular Formula C31H42O10
Prediction Swissadme 0.0
Inchi Key DVFBOMVAFAYEHO-IPYPLBDFSA-N
Fcsp3 0.5806451612903226
Logs -4.046
Rotatable Bond Count 7.0
Logd 2.054
Compound Name [(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-3,4,5,11-tetrahydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 574.278
Formal Charge 0.0
Monoisotopic Mass 574.278
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 574.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 2.0
Esol -4.523428082926832
Inchi InChI=1S/C31H42O10/c1-17-15-22-25(40-27(36)21-11-9-8-10-12-21)18(2)26(35)31(22,41-20(4)33)28(37)30(7,38)14-13-29(5,6)24(16-23(17)34)39-19(3)32/h8-15,18,22-26,28,34-35,37-38H,16H2,1-7H3/b14-13+,17-15-/t18-,22+,23-,24+,25+,26+,28-,30+,31+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]2/C=C(\[C@@H](C[C@@H](C(/C=C/[C@]([C@H]([C@]2([C@H]1O)OC(=O)C)O)(C)O)(C)C)OC(=O)C)O)/C)OC(=O)C3=CC=CC=C3
Nring 3.0
Defined Bond Stereocenter Count 2.0

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