Haplotubinone
PubChem CID: 636965
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| Compound Synonyms | Haplotubinone, (3S,3'S)-3'-[(3R)-2-hydroxy-2,6-dimethylhept-5-en-3-yl]spiro[1H-quinoline-3,2'-oxirane]-2,4-dione, rel-(2R,3R)-3-[(1S)-1-(1-hydroxy-1-methylethyl)-4-methylpent-3-en-1-yl]-2'H-spiro[oxirane-2,3'-quinoline]-2',4'(1'H)-dione, spiro[oxirane-2,3'(2'H)-quinoline]-2',4'(1'H)-dione, 3-[(1R)-1-(1-hydroxy-1-methylethyl)-4-methyl-3-pentenyl]-, (2S,3S)-, (3S,3'S)-3'-((3R)-2-hydroxy-2,6-dimethylhept-5-en-3-yl)spiro(1H-quinoline-3,2'-oxirane)-2,4-dione, rel-(2R,3R)-3-((1S)-1-(1-hydroxy-1-methylethyl)-4-methylpent-3-en-1-yl)-2'H-spiro(oxirane-2,3'-quinoline)-2',4'(1'H)-dione, spiro(oxirane-2,3'(2'H)-quinoline)-2',4'(1'H)-dione, 3-((1R)-1-(1-hydroxy-1-methylethyl)-4-methyl-3-pentenyl)-, (2S,3S)-, 352320-42-4 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3'S)-3'-[(3R)-2-hydroxy-2,6-dimethylhept-5-en-3-yl]spiro[1H-quinoline-3,2'-oxirane]-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTWXDPJSMIXKPV-ACWOFJMJSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.381 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.22 |
| Compound Name | Haplotubinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 329.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6302552 |
| Inchi | InChI=1S/C19H23NO4/c1-11(2)9-10-13(18(3,4)23)16-19(24-16)15(21)12-7-5-6-8-14(12)20-17(19)22/h5-9,13,16,23H,10H2,1-4H3,(H,20,22)/t13-,16+,19-/m1/s1 |
| Smiles | CC(=CC[C@H]([C@H]1[C@]2(O1)C(=O)C3=CC=CC=C3NC2=O)C(C)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients