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CAS 1528636-39-6

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Also known as: 1528636-39-6, (2s,3r,4s,5s)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol, Unii-yv4yk89uzp, Yv4yk89uzp, Ertugliflozin related compound 1, Schembl22746824

Molecular Formula

C₂₃H₂₉ClO₈

Molecular Weight

468.9 g/mol

InChI Key

BLHXRCSRYWCZJZ-QXUYBEEESA-N

1 2D Structure

CAS 1528636-39-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C23H29ClO8/c1-3-31-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23(30-2)21(29)19(27)20(28)22(12-25,13-26)32-23/h4-9,11,19-21,25-29H,3,10,12-13H2,1-2H3/t19-,20-,21+,23-/m0/s1

2.1.3 InChI Key

BLHXRCSRYWCZJZ-QXUYBEEESA-N

2.1.4 Canonical SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3(C(C(C(C(O3)(CO)CO)O)O)O)OC)Cl

2.1.5 Isomeric SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H](C(O3)(CO)CO)O)O)O)OC)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1528636-39-6

2. (2s,3r,4s,5s)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

3. Unii-yv4yk89uzp

4. Yv4yk89uzp

5. Ertugliflozin Related Compound 1

6. Schembl22746824

7. Amy32606

8. Zinc584641381

9. Ac-30371

10. Alpha-d-xylo-hexopyranoside, Methyl 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-5-c-(hydroxymethyl)-

2.3 Create Date

2017-04-10

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉ClO₈
Molecular Weight	468.9 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	468.1550956 g/mol
Monoisotopic Mass	468.1550956 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	582
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1