(9R,12R,13Z,16S,17S)-13-ethylidene-6-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-one
PubChem CID: 101967087
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (9R,12R,13Z,16S,17S)-13-ethylidene-6-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCCNKCFWOIBUOQ-WIQUFBGXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.691 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.175 |
| Compound Name | (9R,12R,13Z,16S,17S)-13-ethylidene-6-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2533970000000005 |
| Inchi | InChI=1S/C21H24N2O2/c1-4-11-10-23-14-8-12(11)17-15(23)9-21(20(17)24)13-6-5-7-16(25-3)18(13)22(2)19(14)21/h4-7,12,14-15,17,19H,8-10H2,1-3H3/b11-4+/t12-,14?,15-,17-,19-,21?/m0/s1 |
| Smiles | C/C=C/1\CN2[C@H]3CC45[C@H](C2C[C@@H]1[C@@H]3C4=O)N(C6=C5C=CC=C6OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all