10S,13aR-Tylocrebrine N-oxide
PubChem CID: 11165750
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| Compound Synonyms | 10S,13aR-tylocrebrine N-oxide, (10S,13aR)-2,3,5,6-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro(9,10-f)indolizin-10-ium, (10S,13aR)-2,3,5,6-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium, CHEMBL486191, 863319-22-6 |
|---|---|
| Topological Polar Surface Area | 55.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S,13aR)-2,3,5,6-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGBVKYSGPYHGGR-PWECECGKSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.107 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.568 |
| Compound Name | 10S,13aR-Tylocrebrine N-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 409.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 409.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.143921733333334 |
| Inchi | InChI=1S/C24H27NO5/c1-27-20-8-7-15-19-13-25(26)9-5-6-14(25)10-16(19)17-11-21(28-2)22(29-3)12-18(17)23(15)24(20)30-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-,25+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)C3=C(C[C@H]4CCC[N@@+]4(C3)[O-])C5=CC(=C(C=C52)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Septica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all