CAS 112670-85-6

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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

CAS 112670-85-6

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 Formula	C₃₉H₇₂O₂Si₂
Molecular Weight	629.2 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	12
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	18.5
Heavy Atom Count	43
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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