Cassaine, sulfate
PubChem CID: 54603654
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| Compound Synonyms | 32645-52-6, NSC72302, Cassaine, sulfate, CHEMBL1988792, DTXSID00713709, Podocarpane-.DELTA.13, 3.beta.-hydroxy-14.alpha.-methyl-7-oxo-, 2-(dimethylamino)ethyl ester, sulfate (1:1) (salt), (E)-, Sulfuric acid--2-(dimethylamino)ethyl (2E)-[(3beta,13E,14alpha)-3-hydroxy-14-methyl-7-oxopodocarpan-13-ylidene]acetate (1/1) |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate, sulfuric acid |
| Prediction Hob | 0.0 |
| Molecular Formula | C24H41NO8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVYNQROYSGOIQF-FSBQAMRBSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.554 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.833 |
| Compound Name | Cassaine, sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 503.255 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 503.255 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 503.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.292479600000002 |
| Inchi | InChI=1S/C24H39NO4.H2O4S/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4, 1-5(2,3)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3, (H2,1,2,3,4)/b16-13+, /t15-,17-,19-,20-,22-,24+, /m0./s1 |
| Smiles | C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C.OS(=O)(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrophleum Guineense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrophleum Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all