10-Methoxycathafoline
PubChem CID: 71719400
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| Compound Synonyms | 10-Methoxycathafoline, methyl (1R,9R,10S,12S,13E,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo(10.5.1.01,9.02,7.010,15)octadeca-2(7),3,5-triene-18-carboxylate, methyl (1R,9R,10S,12S,13E,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate, Methyl (1S,9R,10R,12S,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo(10.5.1.0,.0,.0,)octadeca-2(7),3,5-triene-18-carboxylic acid, Methyl (1S,9R,10R,12S,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.0,.0,.0,]octadeca-2(7),3,5-triene-18-carboxylic acid, CHEMBL2332143, 244203-37-0 |
|---|---|
| Topological Polar Surface Area | 42.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,9R,10S,12S,13E,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H28N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZQHEAVUHGUKFA-XCSSOUJTSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.356 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.831 |
| Compound Name | 10-Methoxycathafoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.647101844444445 |
| Inchi | InChI=1S/C22H28N2O3/c1-5-13-12-24-9-8-22-16-10-14(26-3)6-7-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)27-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5-/t15-,18+,19-,20+,22+/m1/s1 |
| Smiles | C/C=C\1/CN2CC[C@]34[C@H]([C@@H]1C[C@H]2[C@@H]3N(C5=C4C=C(C=C5)OC)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients