Eribulin mesylate intermediate

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Also known as: 157322-83-3, Methyl 2-((2r,4as,6s,7r,8s,8as)-7,8-bis((tert-butyldimethylsilyl)oxy)-6-((s,e)-1-((tert-butyldimethylsilyl)oxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate, Methyl 2-[(2s,3r,4s,4as,6r,8as)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(e,1s)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate, Amy12387, Ac-30649, Methyl 2-((2r,4as,6s,7r,8s,8as)-7,8-bis(tert-butyldimethylsilyloxy)-6-((s,e)-1-(tert-butyldimethylsilyloxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate

Molecular Formula

C₃₂H₆₃IO₇Si₃

Molecular Weight

771.0 g/mol

InChI Key

MIEJSEPCTMXSCI-SUCSLEJPSA-N

1 2D Structure

Eribulin mesylate intermediate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

2.1.2 InChI

InChI=1S/C32H63IO7Si3/c1-30(2,3)41(11,12)38-24(19-20-33)27-29(40-43(15,16)32(7,8)9)28(39-42(13,14)31(4,5)6)26-23(37-27)18-17-22(36-26)21-25(34)35-10/h19-20,22-24,26-29H,17-18,21H2,1-16H3/b20-19+/t22-,23+,24+,26+,27+,28+,29-/m1/s1

2.1.3 InChI Key

MIEJSEPCTMXSCI-SUCSLEJPSA-N

2.1.4 Canonical SMILES

CC(C)(C)[Si](C)(C)OC1C2C(CCC(O2)CC(=O)OC)OC(C1O[Si](C)(C)C(C)(C)C)C(C=CI)O[Si](C)(C)C(C)(C)C

2.1.5 Isomeric SMILES

CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2[C@H](CC[C@@H](O2)CC(=O)OC)O[C@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 157322-83-3

2. Methyl 2-((2r,4as,6s,7r,8s,8as)-7,8-bis((tert-butyldimethylsilyl)oxy)-6-((s,e)-1-((tert-butyldimethylsilyl)oxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate

3. Methyl 2-[(2s,3r,4s,4as,6r,8as)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(e,1s)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

4. Amy12387

5. Ac-30649

6. Methyl 2-((2r,4as,6s,7r,8s,8as)-7,8-bis(tert-butyldimethylsilyloxy)-6-((s,e)-1-(tert-butyldimethylsilyloxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate

7. Methyl2-((2r,4as,6s,7r,8s,8as)-7,8-bis((tert-butyldimethylsilyl)oxy)-6-((s,e)-1-((tert-butyldimethylsilyl)oxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₆₃IO₇Si₃
Molecular Weight	771.0 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	72.4
Heavy Atom Count	43
Formal Charge	0
Complexity	966
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1