methyl (1S,9R,10R,14R,15R)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
PubChem CID: 162939360
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| Topological Polar Surface Area | 79.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,9R,10R,14R,15R)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQJSSGHGITUGKL-ZIKUCTJESA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.681 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.219 |
| Compound Name | methyl (1S,9R,10R,14R,15R)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6072282444444443 |
| Inchi | InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/t15-,17-,19+,20+,21+/m1/s1 |
| Smiles | CC=C1CN[C@@H]2C[C@H]1[C@@]([C@@]34[C@@]2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC |
| 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