Condensamine
PubChem CID: 181484
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| Compound Synonyms | Condensamine, 36536-63-7, 11-Methoxyhenningsamine, 11-Methoxydiaboline acetate, DTXSID80190039 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 |
| Np Classifier Class | Aspidosperma type, Strychnos type |
| Deep Smiles | COcccccc6)NC=O)C))[C@@H]C5CCN[C@H]5C[C@@H][C@H]9[C@@H]OCC=C7C%11)))))OC=O)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(12S,13R,14S,19R,21S)-11-acetyl-8-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28N2O5 |
| Scaffold Graph Node Bond Level | C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 |
| Inchi Key | COYAPIDJCSAGJF-MRORPXPDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 11-methoxyhenningsamine, condensamine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO[C@H](C)OC(C)=O, cN(C)C(C)=O, cOC |
| Compound Name | Condensamine |
| Exact Mass | 424.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H28N2O5/c1-13(27)26-19-10-16(29-3)4-5-18(19)24-7-8-25-12-15-6-9-30-23(31-14(2)28)21(22(24)26)17(15)11-20(24)25/h4-6,10,17,20-23H,7-9,11-12H2,1-3H3/t17-,20-,21+,22-,23-,24?/m0/s1 |
| Smiles | CC(=O)N1[C@H]2[C@H]3[C@H]4C[C@H]5C2(CCN5CC4=CCO[C@H]3OC(=O)C)C6=C1C=C(C=C6)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042114