Yemenine C
PubChem CID: 44559493
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| Compound Synonyms | yemenine C, (1R,13S,15S,18S)-5,7-dioxa-12-azapentacyclo(10.5.2.01,13.02,10.04,8)nonadeca-2,4(8),9,16-tetraene-11,15,18-triol, (1R,13S,15S,18S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol, CHEMBL469647 |
|---|---|
| Topological Polar Surface Area | 82.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13S,15S,18S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBDSXRNUXSBSRU-QJFMRHECSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.332 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.252 |
| Compound Name | Yemenine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 303.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 303.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0357649818181818 |
| Inchi | InChI=1S/C16H17NO5/c18-8-1-2-16-10-5-12-11(21-7-22-12)4-9(10)15(20)17(6-14(16)19)13(16)3-8/h1-2,4-5,8,13-15,18-20H,3,6-7H2/t8-,13+,14-,15?,16-/m1/s1 |
| Smiles | C1[C@@H](C=C[C@@]23[C@H]1N(C[C@H]2O)C(C4=CC5=C(C=C34)OCO5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Yemense (Plant) Rel Props:Source_db:cmaup_ingredients