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[(1S,4S,5R,6R,9S,10R,12R)-6-acetyloxy-7,11-bis(acetyloxymethyl)-5-hydroxy-3,11-dimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate

PubChem CID: 45271602

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Compound Synonyms CHEMBL553947
Topological Polar Surface Area 143.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 1240.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(1S,4S,5R,6R,9S,10R,12R)-6-acetyloxy-7,11-bis(acetyloxymethyl)-5-hydroxy-3,11-dimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 1.5
Molecular Formula C30H38O10
Prediction Swissadme 0.0
Inchi Key RHLQGPBOQGFETH-HXFBSJHASA-N
Fcsp3 0.6333333333333333
Logs -4.107
Rotatable Bond Count 11.0
Logd 1.993
Compound Name [(1S,4S,5R,6R,9S,10R,12R)-6-acetyloxy-7,11-bis(acetyloxymethyl)-5-hydroxy-3,11-dimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 558.246
Formal Charge 0.0
Monoisotopic Mass 558.246
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 558.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -3.5161688000000026
Inchi InChI=1S/C30H38O10/c1-8-15(2)27(35)40-25-16(3)12-29-10-9-22-23(28(22,7)14-38-18(5)32)21(24(29)34)11-20(13-37-17(4)31)26(30(25,29)36)39-19(6)33/h8,11-12,21-23,25-26,36H,9-10,13-14H2,1-7H3/b15-8-/t21-,22+,23-,25-,26+,28?,29+,30+/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)COC(=O)C)CC3)COC(=O)C)OC(=O)C)O)C
Nring 4.0
Defined Bond Stereocenter Count 1.0