[(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-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: 10078678
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL117118 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| 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-formyl-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 | 3.5 |
| Molecular Formula | C39H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZGMTWJDIWUSBB-XBDKZVGKSA-N |
| Fcsp3 | 0.5128205128205128 |
| Logs | -4.175 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.613 |
| Compound Name | [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-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 | 736.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.881702569811321 |
| Inchi | InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3/t26-,27?,28-,29+,30?,31-,32+,37-,38+,39+/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=O)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