Iridogermanal
PubChem CID: 5458843
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| Compound Synonyms | IRIDOGERMANAL, 81456-98-6, NSC360038, (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal, DTXSID60420028, (2Z)-2-(4-hydroxy-2-(3-hydroxypropyl)-3-((3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene)propanal, SCHEMBL168540, CHEMBL1980941, DTXCID40370875, NSC-360038 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Acyclic triterpenoids |
| Deep Smiles | OCCCC/C=CC=O))/C))/CCCC6C)CC/C=C/CC/C=C/CCC=CC)C)))O)))C)))))C))))))C)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O4 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | CMKAMRUVQONAPO-FALQBROGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | iridogermanal |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C(/C)C=O, C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | Iridogermanal |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O4/c1-22(2)19-26(33)20-24(4)12-8-11-23(3)13-9-16-29(6)28(14-10-18-31)27(25(5)21-32)15-17-30(29,7)34/h12-13,19,21,26,28,31,33-34H,8-11,14-18,20H2,1-7H3/b23-13+,24-12+,27-25- |
| Smiles | CC(=CC(C/C(=C/CC/C(=C/CCC1(C(/C(=C(/C)\C=O)/CCC1(C)O)CCCO)C)/C)/C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Reference:ISBN:9788185042114