(1R,3R,4Z,8S,10S,11S)-4-ethylidene-8-[4-methoxy-2-(methoxyamino)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
PubChem CID: 102110697
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| Compound Synonyms | CHEMBL3597664 |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,4Z,8S,10S,11S)-4-ethylidene-8-[4-methoxy-2-(methoxyamino)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWUIIOHPTBVCEV-HLKYCOTLSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.215 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.73 |
| Compound Name | (1R,3R,4Z,8S,10S,11S)-4-ethylidene-8-[4-methoxy-2-(methoxyamino)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1586282444444445 |
| Inchi | InChI=1S/C21H26N2O4/c1-4-12-10-23-18-9-21(20(23)24,19-8-14(12)15(18)11-27-19)16-6-5-13(25-2)7-17(16)22-26-3/h4-7,14-15,18-19,22H,8-11H2,1-3H3/b12-4+/t14-,15-,18-,19+,21-/m0/s1 |
| Smiles | C/C=C/1\CN2[C@H]3C[C@@](C2=O)([C@H]4C[C@@H]1[C@@H]3CO4)C5=C(C=C(C=C5)OC)NOC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients