| Sonrisas canónicas | CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C |
|---|---|
| IUPAC Name | [(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate |
| InChIKey | PBKJAWKRZRAQQO-YTGDHQJGSA-N |
| INCHI | 1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1 |
| Isómeros SMILES | C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C |
| CAS alternativo | 214146-75-5 |
| PubChem CID | 72941763 |
| Términos de entrada MeSH | 7,8-didehydro-27-deoxyactein |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Clase | Steroids and steroid derivatives |
| Subclass | Cycloartanols and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cycloartanols and derivatives |
| Alternative Parents | Triterpenoids Steroid esters O-glycosyl compounds Ketals Oxanes Monosaccharides 1,4-dioxanes Tetrahydrofurans Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Cycloartanol-skeleton - Triterpenoid - Cycloartane-skeleton - 9b,19-cyclo-lanostane-skeleton - Steroid ester - O-glycosyl compound - Glycosyl compound - Ketal - Oxane - Monosaccharide - Para-dioxane - Tetrahydrofuran - Secondary alcohol - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
| External Descriptors | Not available |
| Peso molecular | 658.800 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Exact Mass | 658.372 Da |
| Monoisotopic Mass | 658.372 Da |
| Topological Polar Surface Area | 136.000 Ų |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Complexity | 1410.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 17 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
