methyl (1S,11S,12R,17R)-18-ethylidene-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID: 162872413
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,11S,12R,17R)-18-ethylidene-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNUNGQDJKFDEQI-QHDJUILOSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.033 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.811 |
| Compound Name | methyl (1S,11S,12R,17R)-18-ethylidene-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8468234000000003 |
| Inchi | InChI=1S/C20H22N2O3/c1-3-11-15-14(23)10-22-9-8-20(18(11)22)12-6-4-5-7-13(12)21-17(20)16(15)19(24)25-2/h3-7,14-15,18,21,23H,8-10H2,1-2H3/t14-,15+,18+,20+/m0/s1 |
| Smiles | CC=C1[C@@H]2[C@H](CN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients