Vitexilactam A
PubChem CID: 21609581
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| Compound Synonyms | Vitexilactam A, Bitexlactam A, (-)-Vitexlactam A, R7U3UC675J, UNII-R7U3UC675J, 459167-05-6, 2H-Pyrrol-2-one, 3-(2-((1R,2R,4R,4aS,8aS)-4-(acetyloxy)decahydro-1-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)ethyl)-1,5-dihydro-, 3-(2-((1R,2R,4R,4aS,8aS)-4-(Acetyloxy)decahydro-1-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)ethyl)-1,5-dihydro-2H-pyrrol-2-one |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H35NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTVWDGPECBUWSM-UJHQHGQKSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.03 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.759 |
| Compound Name | Vitexilactam A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 377.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.257 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 377.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.364355 |
| Inchi | InChI=1S/C22H35NO4/c1-14-13-17(27-15(2)24)18-20(3,4)9-6-10-21(18,5)22(14,26)11-7-16-8-12-23-19(16)25/h8,14,17-18,26H,6-7,9-13H2,1-5H3,(H,23,25)/t14-,17-,18+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CCNC3=O)O)(CCCC2(C)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients