1H-Pyrrole-2-carboxylic acid, (2S,7S,7aR,9R,10S,14S,14aS)-dodecahydro-9,10-dihydroxy-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-yl ester
PubChem CID: 190617
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| Compound Synonyms | Calpaurine, 103847-10-5, 3,4-dihydroxy-2-oxospartein-13-yl 1h-pyrrole-2-carboxylate, DTXSID80908631, 1H-Pyrrole-2-carboxylic acid, (2S,7S,7aR,9R,10S,14S,14aS)-dodecahydro-9,10-dihydroxy-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-yl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1)C1CCCC1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | OCCCCCNCCCCC6CC%10)CN%12C=O)C%16O))))))))OC=O)cccc[nH]5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC(OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1)C1CCCN1 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl) 1H-pyrrole-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H27N3O5 |
| Scaffold Graph Node Bond Level | O=C(OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1)c1ccc[nH]1 |
| Inchi Key | JCBFTVVDJBFDDD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | calpaurine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CO, cC(=O)OC, c[nH]c |
| Compound Name | 1H-Pyrrole-2-carboxylic acid, (2S,7S,7aR,9R,10S,14S,14aS)-dodecahydro-9,10-dihydroxy-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-yl ester |
| Exact Mass | 389.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.195 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H27N3O5/c24-17-8-16-11-6-12(10-23(16)19(26)18(17)25)15-7-13(3-5-22(15)9-11)28-20(27)14-2-1-4-21-14/h1-2,4,11-13,15-18,21,24-25H,3,5-10H2 |
| Smiles | C1CN2CC3CC(C2CC1OC(=O)C4=CC=CN4)CN5C3CC(C(C5=O)O)O |
| 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 Calpurnia Aurea (Plant) Rel Props:Reference:ISBN:9788185042114