(1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
PubChem CID: 15730294
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCC4CC4CCCCC3CC2C1 |
| Np Classifier Class | Bicyclogermacrane sesquiterpenoids, Phloroglucinol-terpene hybrids |
| Deep Smiles | O=CccO[C@@]C)CC[C@@H][C@H]C3C)C))/C=C/CC[C@@H]%10[C@@H]c%14ccc%18O))C=O)))O)))CCC)C)))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2CC3CCCCC3OC2CCC2CC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O5 |
| Scaffold Graph Node Bond Level | C1=CC2CC2CCC2Oc3ccccc3CC2CC1 |
| Inchi Key | AGTXIGWLMDUUMQ-SJIUUTEUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | euglobal iii |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(C)=C/C, cC=O, cO, cOC |
| Compound Name | (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17-,20+,21+,22+,28-/m0/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@H](C2(C)C)CC[C@]3([C@H](CC1)[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols, Sesquiterpenoids |
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FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172360481; ISBN:9788185042114