4-[3-[2-[(1R,2R,4aS,6S,8aS)-6-acetyloxy-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2-cyanopyrrol-1-yl]butanoic acid
PubChem CID: 132489991
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| Compound Synonyms | CHEMBL4126587 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[3-[2-[(1R,2R,4aS,6S,8aS)-6-acetyloxy-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2-cyanopyrrol-1-yl]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H40N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REQOGKCAIWGQHB-OJGGQVDOSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.814 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.072 |
| Compound Name | 4-[3-[2-[(1R,2R,4aS,6S,8aS)-6-acetyloxy-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2-cyanopyrrol-1-yl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.294 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.013004729411765 |
| Inchi | InChI=1S/C27H40N2O5/c1-18-8-9-22-25(3,4)23(34-19(2)30)11-13-26(22,5)27(18,33)14-10-20-12-16-29(21(20)17-28)15-6-7-24(31)32/h12,16,18,22-23,33H,6-11,13-15H2,1-5H3,(H,31,32)/t18-,22+,23+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3=C(N(C=C3)CCCC(=O)O)C#N)O)(CC[C@@H](C2(C)C)OC(=O)C)C |
| 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