Chonemorphine dihydrochloride
PubChem CID: 185434
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| Compound Synonyms | 96553-96-7, Chonemorphine dihydrochloride, Chonemorphine HCl, DTXSID50914466, 5alpha-Pregnane-3beta,20alpha-diamine, N20,N20-dimethyl-, dihydrochloride, N~20~,N~20~-Dimethylpregnane-3,20-diamine--hydrogen chloride (1/2) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]NC)C))C))))))C)))))))))C.Cl.Cl |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Azasteroids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine, dihydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H44Cl2N2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | JLJIGVDIYQZJBL-AICXAXPFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | chonemorphine dihydrochloride |
| Esol Class | Poorly soluble |
| Functional Groups | CN, CN(C)C, Cl |
| Compound Name | Chonemorphine dihydrochloride |
| Exact Mass | 418.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.288 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 419.5 |
| Gi Absorption | True |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H42N2.2ClH/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3, , /h15-21H,6-14,24H2,1-5H3, 2*1H/t15-,16-,17-,18-,19+,20-,21-,22-,23+, , /m0../s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N)C)C)N(C)C.Cl.Cl |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Chonemorpha Fragrans (Plant) Rel Props:Reference:ISBN:9780387706375