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2D Structure
Also known as: 112670-85-6, 1,3-bi-tbs-trans-alfacalcidol, Silane,[[(1a,3b,5e,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3-diyl]bis(oxy)]bis[(1,1-dimethylethyl)dimethyl-, [(1s,3e,5r)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane, [[(1a,3b,5e,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3-diyl]bis(oxy)]bis[(1,1-dimethylethyl)dimethylsilane], (((1r,3s,e)-5-(2-((1r,3as,7ar,e)-7a-methyl-1-((r)-6-methylheptan-2-yl)octahydro-4h-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diyl)bis(oxy))bis(tert-butyldimethylsilane)
Molecular Formula
C39H72O2Si2
Molecular Weight
629.2  g/mol
InChI Key
YYGPOUVOBLNWHS-YCDCPRPKSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
2.1.2 InChI
InChI=1S/C39H72O2Si2/c1-28(2)18-16-19-29(3)34-23-24-35-31(20-17-25-39(34,35)11)21-22-32-26-33(40-42(12,13)37(5,6)7)27-36(30(32)4)41-43(14,15)38(8,9)10/h21-22,28-29,33-36H,4,16-20,23-27H2,1-3,5-15H3/b31-21+,32-22+/t29-,33-,34-,35+,36+,39-/m1/s1
2.1.3 InChI Key
YYGPOUVOBLNWHS-YCDCPRPKSA-N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 112670-85-6

2. 1,3-bi-tbs-trans-alfacalcidol

3. Silane,[[(1a,3b,5e,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3-diyl]bis(oxy)]bis[(1,1-dimethylethyl)dimethyl-

4. [(1s,3e,5r)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

5. [[(1a,3b,5e,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3-diyl]bis(oxy)]bis[(1,1-dimethylethyl)dimethylsilane]

6. (((1r,3s,e)-5-(2-((1r,3as,7ar,e)-7a-methyl-1-((r)-6-methylheptan-2-yl)octahydro-4h-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diyl)bis(oxy))bis(tert-butyldimethylsilane)

7. C39h72o2si2

8. Cs-m1124

9. Mfcd11977659

10. Akos025401849

11. Ac-26373

12. Cs-13800

13. [(1s,3e,5r)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylene-cyclohexoxy]-tert-butyl-dimethyl-silane

2.3 Create Date
2014-10-10
3 Chemical and Physical Properties
Molecular Weight 629.2 g/mol
Molecular Formula C39H72O2Si2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area18.5
Heavy Atom Count43
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1