Cassaine
PubChem CID: 5281267
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| Compound Synonyms | CASSAINE, Nervocidine, 468-76-8, (+)-cassaine, CHEBI:3454, PQK203C49T, HSDB 3547, CASSAINE [MI], NSC 72302, (-)-CASSAINE, 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, NSC-72302, Acetic acid, (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (1R-(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta))-, C08670, (Dodecahydro-7beta-hydroxy-1alpha,4bbeta,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)acetic acid 2-(dimethylamino)ethyl ester, (E)-3beta-Hydroxy-14alpha-methyl-7-oxopodocarpane-delta13alpha-acetic acid 2-(dimethylamino)-ethyl ester, Podocarpane-delta(13,alpha)-acetic acid, 3beta-hydroxy-14alpha-methyl-7-oxo-, 2-(dimethylamino)ethyl ester, (E)-, (2E)-((1R,4AS,4BR,7S,8AR,10AS)-DODECAHYDRO-7-HYDROXY-1,4B,8,8-TETRAMETHYL-10-OXO-2(1H)-PHENANTHRENYLIDENE)ACETIC ACID 2-(DIMETHYLAMINO)ETHYL ESTER, 2-(dimethylamino)ethyl (2E)-[(13E)-3beta-hydroxy-14alpha-methyl-7-oxopodocarpan-13-ylidene]acetate, ACETIC ACID, ((1R,4AS,4BR,7S,8AR,10AS)-DODECAHYDRO-7-HYDROXY-1,4B,8,8-TETRAMETHYL-10-OXO-2(1H)-PHENANTHRENYLIDENE)-, 2-(DIMETHYLAMINO)ETHYL ESTER, (2E)-, AC1NQYAR, DTXSID00878665, UNII-PQK203C49T, 2-(dimethylamino)ethyl (2E)-((13E)-3beta-hydroxy-14alpha-methyl-7-oxopodocarpan-13-ylidene)acetate, 2-(Dimethylamino)ethyl (2E)-((1R,4aS,4bR,7S,8aR,10aS)-dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)acetate, 2-(Dimethylamino)ethyl (2E)-[(1R,4aS,4bR,7S,8aR,10aS)-dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene]acetate, 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, CHEMBL2010022, GMHWATCMBXIANN-IOJUAHGHSA-N, DTXCID201016707, AKOS040751041, Q19903766, (Dodecahydro7betahydroxy1alpha,4bbeta,8,8tetramethyl10oxo2(1H)phenanthrenylidene)acetic acid 2(dimethylamino)ethyl ester, (E)3betaHydroxy14alphamethyl7oxopodocarpanedelta13alphaacetic acid 2(dimethylamino)ethyl ester, Acetic acid, (dodecahydro7hydroxy1,4b,8,8tetramethyl10oxo2(1H)phenanthrenylidene), 2(dimethylamino)ethyl ester, (1R(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta)), Podocarpanedelta(13,alpha)acetic acid, 3betahydroxy14alphamethyl7oxo, 2(dimethylamino)ethyl ester, (E) |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| 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 |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H39NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMHWATCMBXIANN-IOJUAHGHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.554 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.833 |
| Compound Name | Cassaine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 405.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9964394000000016 |
| Inchi | InChI=1S/C24H39NO4/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/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/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 |
| 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