| CAS Number | 85234-63-5 |
| Catalog Number | AG00G55M(AGN-PC-0UZ0EC) |
| Chemical Name | (11β,16α)-16,17-[Butylidenebis(oxy)]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-al |
| IUPAC Name | 2-[(4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetaldehyde |
| InChI | InChI=1S/C25H32O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,13,16-18,20-22,28H,4-7,11-12H2,1-3H3/t16?,17?,18-,20+,21?,22?,23-,24-,25+/m0/s1 |
| InChI Key | UHEOYIKQUMWUPY-UEAXUQQNSA-N |
| MDL Number | MFCD32644674 |
| Molecular Formula | C25H32O6 |
| Molecular Weight | 428.5180 |
| SMILES | C[C@@]14[C@]([C@@](C=O)=O)5[C@@](OC(O5)CCC)([H])C[C@]([H])1[C@]3([H])CCC2=CC(C=C[C@@](C)2[C@]([H])3[C@@H](O)C4)=O |
| Synonyms | PRE008,
85234-63-5,
Pregna-1,4-dien-21-al, 16,17-[butylidenebis(oxy)]-11-hydroxy-3,20-dioxo-, (11|A,16|A)-,
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| Complexity | 890 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 428.22g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 428.525g/mol |
| Monoisotopic Mass | 428.22g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 89.9A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number