ethyl 4-[3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2-cyanopyrrol-1-yl]butanoate
PubChem CID: 132489990
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| Compound Synonyms | CHEMBL4129218 |
|---|---|
| Topological Polar Surface Area | 75.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | ethyl 4-[3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2-cyanopyrrol-1-yl]butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C27H42N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCDSYPWJEBDYTA-VNBBPEHGSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -6.14 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.687 |
| Compound Name | ethyl 4-[3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2-cyanopyrrol-1-yl]butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.32 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.753717800000001 |
| Inchi | InChI=1S/C27H42N2O3/c1-6-32-24(30)9-7-17-29-18-13-21(22(29)19-28)12-16-27(31)20(2)10-11-23-25(3,4)14-8-15-26(23,27)5/h13,18,20,23,31H,6-12,14-17H2,1-5H3/t20-,23+,26+,27-/m1/s1 |
| Smiles | CCOC(=O)CCCN1C=CC(=C1C#N)CC[C@]2([C@@H](CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients