| CAS Number | 158180-04-2 |
| Catalog Number | AG00ADPS(AGN-PC-0Q7FC6) |
| Chemical Name | (1S,3Z)-3-[(2E)-2-[(1R,3AS,7AR)-1-[(1R)-1,5-DIMETHYLHEXYL]OCTAHYDRO-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLENECYCLOHEXYL DECANOATE |
| IUPAC Name | [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] decanoate |
| InChI | InChI=1S/C37H62O2/c1-7-8-9-10-11-12-13-19-36(38)39-33-23-20-29(4)32(27-33)22-21-31-18-15-26-37(6)34(24-25-35(31)37)30(5)17-14-16-28(2)3/h21-22,28,30,33-35H,4,7-20,23-27H2,1-3,5-6H3/b31-21+,32-22-/t30-,33+,34-,35?,37-/m1/s1 |
| InChI Key | YRTOSMCHMVJBNY-WWAJTJDKSA-N |
| Molecular Formula | C37H62O2 |
| Molecular Weight | 538.8870 |
| SMILES | CCCCCCCCCC(O[C@@H]1C/C(C(CC1)=C)=C/C=C2[C@]3([H])CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CCC/2)=O |
| Synonyms | Vitamin D3 Decanoate (>90%),
158180-04-2,
|
| Complexity | 832 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 538.475g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 538.901g/mol |
| Monoisotopic Mass | 538.475g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 12.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number