1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

2.1.2 InChI

InChI=1S/C23H27ClO7/c1-3-29-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23-21(28)19(26)20(27)22(31-23,12-30-23)13(2)25/h4-9,11,13,19-21,25-28H,3,10,12H2,1-2H3/t13-,19+,20+,21-,22-,23+/m1/s1

2.1.3 InChI Key

KODGTDKHPNYCCJ-YWRILDCISA-N

2.2 Other Identifiers

2.2.1 UNII

6FP3NST6ZQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Djt1116pg

2.3.2 Depositor-Supplied Synonyms

1. 2035989-50-3

2. Olorigliflozin

3. Olorigliflozin [inn]

4. 6fp3nst6zq

5. Chembl5314927

6. Schembl18195012

7. (1r,2s,3s,4r,5s)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-((r)-1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

8. 1,6-anhydro-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-c-[(1r)-1-hydroxyethyl]-beta-l-idopyranose

9. Beta-l-idopyranose, 1,6-anhydro-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-c-[(1r)-1-hydroxyethyl]-

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇ClO₇
Molecular Weight	450.9 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	109
Heavy Atom Count	31
Formal Charge	0
Complexity	615
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

Rongliflozin

Rongliflozin

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