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1,3-Bis-O-(tert-butyldimethylsilyl)calcipotriene , CAS No.112875-61-3
Basic Description
| Synonyms |
9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-OL, 24-CYCLOPROPYL-1,3-BIS(((1,1-DIMETHYLETHYL)DIMETHYLSILYL)OXY)-, (1.ALPHA.,3.BETA.,5Z,7E,22E,24S)- | CALCIPOTRIOL MONOHYDRATE IMPURITY F [EP IMPURITY] | 24-Cyclopropyl-1alpha,3beta-bis(((1,1-dimethylethyl)dimethy |
| Shipped In |
Normal |
Names and Identifiers
| IUPAC Name |
(E,1S,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol |
| INCHI |
InChI=1S/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-32(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20-/t27-,32-,33-,34+,35-,36+,39-/m1/s1 |
| InChIKey |
DIMYHZDULFSWLS-OABMYDGKSA-N |
| Smiles |
CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C |
| Isomeric SMILES |
C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C |
| PubChem CID |
71587427 |
| Molecular Weight |
641.13 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
| Molecular Weight |
641.100 g/mol |
| XLogP3 |
|
| Hydrogen Bond Donor Count |
1 |
| Hydrogen Bond Acceptor Count |
3 |
| Rotatable Bond Count |
11 |
| Exact Mass |
640.471 Da |
| Monoisotopic Mass |
640.471 Da |
| Topological Polar Surface Area |
38.700 Ų |
| Heavy Atom Count |
44 |
| Formal Charge |
0 |
| Complexity |
1130.000 |
| Isotope Atom Count |
0 |
| Defined Atom Stereocenter Count |
7 |
| Undefined Atom Stereocenter Count |
0 |
| Defined Bond Stereocenter Count |
3 |
| Undefined Bond Stereocenter Count |
0 |
| The total count of all stereochemical bonds |
3 |
| Covalently-Bonded Unit Count |
1 |
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