Caesalpinin E
PubChem CID: 11282647
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| Compound Synonyms | caesalpinin E, methyl (1S,4aR,5S,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-7-carboxylate, methyl (1S,4aR,5S,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate, CHEMBL464355, 817167-40-1 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4aR,5S,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C25H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FSTCFKSVJSWZKZ-PPQOGKFUSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.325 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.825 |
| Compound Name | Caesalpinin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.294963012121214 |
| Inchi | InChI=1S/C25H34O8/c1-13(26)32-19-7-9-23(3,4)25(29)20(33-14(2)27)11-16-17(24(19,25)5)12-18-15(8-10-31-18)21(16)22(28)30-6/h8,10,16-17,19-21,29H,7,9,11-12H2,1-6H3/t16-,17+,19+,20+,21-,24+,25-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3C[C@@H]2OC(=O)C)C(=O)OC)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all