3,5,15,17-O-Tetraacetyl-7-O-benzoylcheiradone
PubChem CID: 10919402
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| Compound Synonyms | 3,5,15,17-O-Tetraacetyl-7-O-benzoylcheiradone, [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-2,4,7-Triacetyloxy-1-(acetyloxymethyl)-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-15-yl] benzoate, TABC cpd, ((1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-2,4,7-triacetyloxy-1-(acetyloxymethyl)-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo(7.6.1.03,7.012,16)hexadec-13-en-15-yl) benzoate, CHEMBL505401 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-2,4,7-triacetyloxy-1-(acetyloxymethyl)-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-15-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C35H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCGTXICVVMZCBN-ZIFGLUNJSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.232 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.038 |
| Compound Name | 3,5,15,17-O-Tetraacetyl-7-O-benzoylcheiradone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.412963885106384 |
| Inchi | InChI=1S/C35H42O12/c1-18-16-35(46-22(5)39)26(27(18)43-20(3)37)29(44-21(4)38)34(17-42-19(2)36)25(45-30(40)23-12-10-9-11-13-23)15-14-24-28(34)33(8,31(35)41)47-32(24,6)7/h9-15,18,24-29H,16-17H2,1-8H3/t18-,24-,25+,26+,27-,28-,29+,33-,34+,35+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]3([C@@H](C=C[C@H]4[C@H]3[C@@](C2=O)(OC4(C)C)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Decipiens (Plant) Rel Props:Source_db:cmaup_ingredients