[(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
PubChem CID: 10372798
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| Compound Synonyms | CHEMBL420695 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C40H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGNRGTAPXIKBOC-GQFLSVFTSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.47 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.001 |
| Compound Name | [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 734.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.568776169811322 |
| Inchi | InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-41)28(19-29(49-22(2)42)40(31,48)36(38)47)37(5,6)32(51-24(4)44)30(50-23(3)43)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,41,48H,1,19-21H2,2-7H3/t27-,28?,29-,30+,31?,32-,33+,38+,39+,40+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)(C4[C@@]1(C(=O)[C@@](C[C@H]4OC(=O)C5=CC=CC=C5)(C)C=C)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orthosiphon Stamineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all