methyl (12S,18S)-14-oxa-1,10-diazapentacyclo[15.3.1.03,11.04,9.012,18]henicosa-3(11),4,6,8,16-pentaene-12-carboxylate
PubChem CID: 162945081
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| Compound Synonyms | CHEMBL5275031 |
|---|---|
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (12S,18S)-14-oxa-1,10-diazapentacyclo[15.3.1.03,11.04,9.012,18]henicosa-3(11),4,6,8,16-pentaene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFPNVCKONQNHIZ-JXFKEZNVSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.134 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.777 |
| Compound Name | methyl (12S,18S)-14-oxa-1,10-diazapentacyclo[15.3.1.03,11.04,9.012,18]henicosa-3(11),4,6,8,16-pentaene-12-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8033233999999996 |
| Inchi | InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3/t16-,20-/m0/s1 |
| Smiles | COC(=O)[C@@]12COCC=C3[C@@H]1CCN(C3)CC4=C2NC5=CC=CC=C45 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Source_db:cmaup_ingredients