(+)-(6R,11S,14S,26R)-26-Hydroxy-15-methylidenespiroirid-16-enal
PubChem CID: 11969876
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| Compound Synonyms | NSC631940, CHEMBL508878, NSC-631940, (+)-(6R,11S,14S,26R)-26-Hydroxy-15-methylidenespiroirid-16-enal |
|---|---|
| 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 | CC1CCCC2(CCCC2)C1 |
| Deep Smiles | OCCC[C@@H]/C=CC=O))/C))/CC[C@][C@@]6CC[C@H][C@H]5O))C=C)/C=C/C=C/CCC=CC)C)))))C))))))))))C)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2(CCCC2)C1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | C=C1CCCC2(CCCC2)C1 |
| Inchi Key | CKYPHBIOFUNLLX-GUUGYBTRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | (+)-(6r,10s, 11s,14s, 2r)-26-hydroxy-15-methylidenespiroirid-16-enal |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C(C)C=O, C=C(C)/C=C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | (+)-(6R,11S,14S,26R)-26-Hydroxy-15-methylidenespiroirid-16-enal |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)26-16-18-30(28(26)33)27(14-9-19-31)25(24(5)20-32)15-17-29(30,6)34/h8,10,12-13,20,26-28,31,33-34H,4,7,9,11,14-19H2,1-3,5-6H3/b13-8+,22-12+,25-24-/t26-,27+,28+,29-,30-/m0/s1 |
| Smiles | CC(=CCC/C(=C/C=C/C(=C)[C@@H]1CC[C@@]2([C@@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Belamcanda Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Reference:ISBN:9788172362140