Methyl (1S,2S,15E,18R)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
PubChem CID: 5458920
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| Compound Synonyms | NSC381080, Methyl (1S,2S,15E,18R)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C5CCCCC5CC23C2CCC4C1C2 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C[C@H]O)O[C@H]CC6/C=CC))/CN[C@]7C%11CC5))cccccc6N9C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34C5CCCCC5NC23C2CC1C4CO2 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,2S,15E,18R)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34c5ccccc5NC23C2CC1C4CO2 |
| Inchi Key | KRTMWLRPHKYUJX-ZDTBSNTCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | corymine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C, COC(C)=O, C[C@H](O)OC, cN(C)[C@@](C)(C)N(C)C |
| Compound Name | Methyl (1S,2S,15E,18R)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-20-14-7-5-6-8-16(14)23(2)22(20,24)17-11-15(13)21(20,18(25)27-3)19(26)28-17/h4-8,15,17,19,26H,9-12H2,1-3H3/b13-4-/t15?,17-,19+,20?,21?,22-/m0/s1 |
| Smiles | C/C=C\1/CN2CCC34[C@@]2([C@@H]5CC1C3([C@@H](O5)O)C(=O)OC)N(C6=CC=CC=C46)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042114