(1S,2R,4R,7E,11S,19R)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-14,16-dicarbaldehyde
PubChem CID: 21669989
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| Compound Synonyms | SCHEMBL136886 |
|---|---|
| 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 | C1CCCC2CC2C2CC3CCCCC3CC2CC1 |
| Np Classifier Class | Phloroglucinol-terpene hybrids |
| Deep Smiles | O=CccO[C@@]C)CC/C=CC)/CC[C@@H][C@H][C@@H]%10[C@H]c%14ccc%18O))C=O)))O)))CCC)C)))))C3C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCCC2OC3CCCCC3CC2C2CC2CC1 |
| 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,2R,4R,7E,11S,19R)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-14,16-dicarbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O5 |
| Scaffold Graph Node Bond Level | C1=CCCC2Oc3ccccc3CC2C2CC2CC1 |
| Inchi Key | XJFLMCYKZVYATJ-VTQRZBSASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | euglobal ivb |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, cC=O, cO, cOC |
| Compound Name | (1S,2R,4R,7E,11S,19R)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-14,16-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)12-17-21-25(32)18(13-29)24(31)19(14-30)26(21)33-28(6)11-7-8-16(3)9-10-20-23(22(17)28)27(20,4)5/h8,13-15,17,20,22-23,31-32H,7,9-12H2,1-6H3/b16-8+/t17-,20+,22-,23+,28-/m0/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H]([C@H](C3=C(C(=C(C(=C3O2)C=O)O)C=O)O)CC(C)C)[C@H]4[C@H](C4(C)C)CC1)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
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FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9788185042114