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Athena Athena

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CAS 112849-27-1 manufacturers and suppliers on PharmaCompass

PharmaCompass
DIMYHZDULFSWLS-HIKIKIINSA-N
Also known as:
Molecular Formula
C39H68O3Si2
Molecular Weight
641.1  g/mol
InChI Key
DIMYHZDULFSWLS-HIKIKIINSA-N

1 2D Structure

DIMYHZDULFSWLS-HIKIKIINSA-N

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E,1S,4R)-4-[(1R,3aS,4E)-4-[(2E)-2-[(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
2.1.2 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
2.1.3 InChI Key
DIMYHZDULFSWLS-HIKIKIINSA-N
2.1.4 Canonical 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
2.1.5 Isomeric SMILES
C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3C2(CCC/C3=C\C=C\4/C[C@H](CC(C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
2.2 Create Date
2010-07-26
3 Chemical and Physical Properties
Molecular Weight 641.1 g/mol
Molecular Formula C39H68O3Si2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count11
Exact Mass640.47069910 g/mol
Monoisotopic Mass640.47069910 g/mol
Topological Polar Surface Area38.7 Ų
Heavy Atom Count44
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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