Petrosin
PubChem CID: 3009290
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| Compound Synonyms | Petrosin, (1R,7S,9S,15R,21S,23S,29R,30R)-9,23-dimethyl-11,25-diazapentacyclo[19.7.1.17,11.025,29.015,30]triacontane-8,22-dione, (1R,7S,9S,15R,21S,23S,29R,30R)-9,23-dimethyl-11,25-diazapentacyclo(19.7.1.17,11.025,29.015,30)triacontane-8,22-dione, (7S,9S,21S,23S,1R,15R,29R,30R)-9,23-Dimethyl-11,25-diazapentacyclo[19.7.1.1<7,11>.0<15,30>.0<25,29>]triacontane-8,22-dionesphinyloxy)methyl 2,2-dimethylpropanoatea |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3CCCCCC4C(C)CCC5CCCC(CCCCCC1C32)C54 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | C[C@H]CNCCC[C@@H][C@@H]6[C@@H]C%10=O))CCCCC[C@@H]CCCN[C@H]6[C@H]CCCCC%20)))))C=O)[C@H]C6)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CCN2CCCC3CCCCCC4C(O)CCN5CCCC(CCCCCC1C32)C45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,7S,9S,15R,21S,23S,29R,30R)-9,23-dimethyl-11,25-diazapentacyclo[19.7.1.17,11.025,29.015,30]triacontane-8,22-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50N2O2 |
| Scaffold Graph Node Bond Level | O=C1CCN2CCCC3CCCCCC4C(=O)CCN5CCCC(CCCCCC1C32)C45 |
| Inchi Key | OCNVVYBTRKWBCO-JUZPTULESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | petrosin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | Petrosin |
| Exact Mass | 470.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50N2O2/c1-21-19-31-17-9-13-23-11-6-4-8-16-26-28-24(14-10-18-32(28)20-22(2)30(26)34)12-5-3-7-15-25(27(23)31)29(21)33/h21-28H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-,27+,28+/m0/s1 |
| Smiles | C[C@H]1CN2CCC[C@@H]3[C@@H]2[C@@H](C1=O)CCCCC[C@@H]4CCCN5[C@H]4[C@H](CCCCC3)C(=O)[C@H](C5)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15507369