3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1

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Also known as: 253128-10-8, 3-((2s,5s)-5-(2-((2s,4r,6r)-6-(((2s,3s,4r,5r)-5-((s)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2h-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol, Ex-a4873a, Pppcyasytnjmtf-vsrpwgllsa-n, Er804028, Er 804028

Molecular Formula

C₄₅H₇₈O₉SSi₂

Molecular Weight

851.3 g/mol

InChI Key

PPPCYASYTNJMTF-VSRPWGLLSA-N

1 2D Structure

3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

2.1.2 InChI

InChI=1S/C45H78O9SSi2/c1-31-25-35(22-23-39-32(2)26-34(51-39)19-18-24-46)52-40(33(31)3)28-41-38(30-55(47,48)37-20-16-15-17-21-37)43(49-10)42(53-41)27-36(54-57(13,14)45(7,8)9)29-50-56(11,12)44(4,5)6/h15-17,20-21,31,34-36,38-43,46H,2-3,18-19,22-30H2,1,4-14H3/t31-,34+,35+,36+,38+,39+,40-,41+,42-,43-/m1/s1

2.1.3 InChI Key

PPPCYASYTNJMTF-VSRPWGLLSA-N

2.1.4 Canonical SMILES

CC1CC(OC(C1=C)CC2C(C(C(O2)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)CS(=O)(=O)C3=CC=CC=C3)CCC4C(=C)CC(O4)CCCO

2.1.5 Isomeric SMILES

C[C@@H]1C[C@@H](O[C@@H](C1=C)C[C@H]2[C@@H]([C@H]([C@H](O2)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)CS(=O)(=O)C3=CC=CC=C3)CC[C@H]4C(=C)C[C@@H](O4)CCCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 253128-10-8

2. 3-((2s,5s)-5-(2-((2s,4r,6r)-6-(((2s,3s,4r,5r)-5-((s)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2h-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol

3. Ex-a4873a

4. Pppcyasytnjmtf-vsrpwgllsa-n

5. Er804028

6. Er 804028

7. 3-((2s,5s)-5-(2-((2s,4r,6r)-6-(((2s,3s,4r,5r)-5-((s)-2,3-bis((tert-butyldimethylsilyl) Oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2h-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol

2.3 Create Date

2013-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₇₈O₉SSi₂
Molecular Weight	851.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	118
Heavy Atom Count	57
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1