endiandramide B, rel-
PubChem CID: 56658431
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| Compound Synonyms | endiandramide B, rel-, CHEMBL1821990, CHEBI:69318, Rel-Endiandramide B, BDBM50353027, Q27137660 |
|---|---|
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,3R,4S,5S,7S,8R,9S)-4-[3-(1,3-benzodioxol-5-yl)propyl]-N-(2-methylpropyl)tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C26H33NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZNYKIXDEPFZJF-VOMQUASUSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.616 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.005 |
| Compound Name | endiandramide B, rel- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.246 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.502234800000002 |
| Inchi | InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,23-,24-,25-/m0/s1 |
| Smiles | CC(C)CNC(=O)[C@@H]1[C@H]2C[C@H]3[C@@H]([C@H]4[C@@H]1C=C[C@H]2[C@@H]34)CCCC5=CC6=C(C=C5)OCO6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients