[(1S,2R,3R,4R,5R,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-16-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-18-yl] acetate
PubChem CID: 101647997
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CO[C@H]C[C@H][C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@@H]9[C@@H]OC=O)C)))[C@@H]5[C@@]CN7CC))))C)C=C[C@@H]9O)))))))))))))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-16-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-18-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H37NO5 |
| Scaffold Graph Node Bond Level | C1=CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Inchi Key | HXNWYLMLUMDOCL-JNLINPFGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | caeruline |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, CO, COC |
| Compound Name | [(1S,2R,3R,4R,5R,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-16-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-18-yl] acetate |
| Exact Mass | 431.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 431.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H37NO5/c1-6-26-11-24(3)8-7-17(28)25-15-9-13-16(29-4)10-14(18(15)20(13)30-5)19(23(25)26)21(22(24)25)31-12(2)27/h7-8,13-23,28H,6,9-11H2,1-5H3/t13-,14+,15-,16+,17+,18-,19+,20+,21-,22-,23-,24+,25+/m1/s1 |
| Smiles | CCN1C[C@@]2(C=C[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@H]5C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC(=O)C)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Caeruleum (Plant) Rel Props:Reference:ISBN:9788185042145