methyl (13E,14S,16S,18S)-13-ethylidene-18-(hydroxymethyl)-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
PubChem CID: 163185040
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| Topological Polar Surface Area | 54.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (13E,14S,16S,18S)-13-ethylidene-18-(hydroxymethyl)-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQQSJVSJIQKHST-RNODZKRQSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.321 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.645 |
| Compound Name | methyl (13E,14S,16S,18S)-13-ethylidene-18-(hydroxymethyl)-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0849446461538466 |
| Inchi | InChI=1S/C21H24N2O3/c1-3-13-11-22-9-8-15-14-6-4-5-7-17(14)23-19(15)18(22)10-16(13)21(23,12-24)20(25)26-2/h3-7,16,18,24H,8-12H2,1-2H3/b13-3-/t16-,18-,21+/m0/s1 |
| Smiles | C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@](N4C5=CC=CC=C35)(CO)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients