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CAS 115250-39-0

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Also known as: Tetrabenzyl-voglibose, 115250-39-0, 2-[[(1s,2s,3r,4s,5s)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol, D-epi-inositol, 3,4-dideoxy-4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-2-c-[(phenylmethoxy)methyl]-1,5,6-tris-o-(phenylmethyl)-, Amy40450, Akos026674166

Molecular Formula

C₃₈H₄₅NO₇

Molecular Weight

627.8 g/mol

InChI Key

DYSHUNINHUTCLX-ILOBPARPSA-N

1 2D Structure

CAS 115250-39-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(1S,2S,3R,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol

2.1.2 InChI

InChI=1S/C38H45NO7/c40-22-33(23-41)39-34-21-38(42,28-43-24-29-13-5-1-6-14-29)37(46-27-32-19-11-4-12-20-32)36(45-26-31-17-9-3-10-18-31)35(34)44-25-30-15-7-2-8-16-30/h1-20,33-37,39-42H,21-28H2/t34-,35-,36+,37-,38-/m0/s1

2.1.3 InChI Key

DYSHUNINHUTCLX-ILOBPARPSA-N

2.1.4 Canonical SMILES

C1C(C(C(C(C1(COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)NC(CO)CO

2.1.5 Isomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)NC(CO)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tetrabenzyl-voglibose

2. 115250-39-0

3. 2-[[(1s,2s,3r,4s,5s)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol

4. D-epi-inositol, 3,4-dideoxy-4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-2-c-[(phenylmethoxy)methyl]-1,5,6-tris-o-(phenylmethyl)-

5. Amy40450

6. Akos026674166

7. Zinc100038916

8. As-77284

9. 250t390

10. Q-101319

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₄₅NO₇
Molecular Weight	627.8 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	17
Exact Mass	627.31960277 g/mol
Monoisotopic Mass	627.31960277 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	805
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1