(R)-((4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl) 2-amino-2-methylbutanoate
PubChem CID: 70698214
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| Compound Synonyms | (R)-((4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl) 2-amino-2-methylbutanoate, CHEBI:69895, Q27138239 |
|---|---|
| Topological Polar Surface Area | 82.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (2R)-2-amino-2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C20H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWFCNWIAOJWEMI-AIWDOVQNSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (R)-((4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl) 2-amino-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.21 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 347.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.265921 |
| Inchi | InChI=1S/C20H29NO4/c1-6-19(4,21)18(23)25-17-14-11(2)10-24-16(14)15(22)13-9-7-8-12(3)20(13,17)5/h10,12-13,17H,6-9,21H2,1-5H3/t12-,13-,17+,19+,20+/m0/s1 |
| Smiles | CC[C@](C)(C(=O)O[C@@H]1C2=C(C(=O)[C@H]3[C@]1([C@H](CCC3)C)C)OC=C2C)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pittocaulon Velatum (Plant) Rel Props:Source_db:cmaup_ingredients