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CAS 915095-99-7

Chemistry, 5 End Use API, 84 Related Intermediates

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Also known as: 915095-99-7, [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3s)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl acetate, Acetoxy empagliflozin, Schembl1714371, Amy18492, Zb1712

Molecular Formula

C₃₁H₃₅ClO₁₁

Molecular Weight

619.1 g/mol

InChI Key

IVTYEGRDCQLUJE-KTUPMIEBSA-N

1 2D Structure

CAS 915095-99-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C31H35ClO11/c1-17(33)38-16-27-29(39-18(2)34)31(41-20(4)36)30(40-19(3)35)28(43-27)22-7-10-26(32)23(14-22)13-21-5-8-24(9-6-21)42-25-11-12-37-15-25/h5-10,14,25,27-31H,11-13,15-16H2,1-4H3/t25-,27+,28-,29+,30-,31-/m0/s1

2.1.3 InChI Key

IVTYEGRDCQLUJE-KTUPMIEBSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OC4CCOC4)OC(=O)C)OC(=O)C)OC(=O)C

2.1.5 Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@H]4CCOC4)OC(=O)C)OC(=O)C)OC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 915095-99-7

2. [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3s)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl Acetate

3. Acetoxy Empagliflozin

4. Schembl1714371

5. Amy18492

6. Zb1712

7. Bs-51344

8. F71486

9. (1s)-1,5-anhydro-1-c-[4-chloro-3-[[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-d-glucitol Tetraacetate

10. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-(((s)-te; Trahydrofuran-3-yl)oxy)benzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyl Triacetate

11. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-(((s)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyltriacetate

12. 1-[3-[4-[[(3s)-tetrahydrofuran-3-yl]oxy]benzyl]-4-chlorophenyl]-2-o,3-o,4-o,6-o-tetraacetyl-1-deoxy-beta-d-glucopyranose

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₅ClO₁₁
Molecular Weight	619.1 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	14
Exact Mass	618.1867896 g/mol
Monoisotopic Mass	618.1867896 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	967
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

915095-85-1

End Use API

Empagliflozin

About the Company

Anupam Rasayan India Limited was started in 1976 and we are 36 years old. ISO 9001:2008 and ISO 14001:20...

Anupam Rasayan India Limited was started in 1976 and we are 36 years old. ISO 9001:2008 and ISO 14001:2004 certified chemical company with sound technology, environment consciousness, a rich history of innovation through research, and a total commitment to excellence in quality and customer satisfaction. ARIL is a manufacturer of Specialty Chemicals, with products catering to a plethora of market segments such as Pharmaceuticals, Agrochemicals, Pigments, Dyestuff, Material Sciences and Human Care. Our vision is to exploit to the maximum the potential of our extensive infrastructure and knowledge base, and then go beyond these to explore new horizons. Our objective is to grow exponentially in a multi-faceted manner through our chemistry, our technology and most importantly, through our customer support. ARIL thrives on its strong Research & Development and we have introduced numerous products for the first time in India. Many products have been introduced on an exclusive basis for our customers, for which we have entered into exclusivity agreements.

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