CAS 1528636-39-6 manufacturers and suppliers on PharmaCompass

PharmaCompass

Chemistry

Click the arrow to open the dropdown
read-moreClick the button for full data set
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

CAS 1528636-39-6
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 Weight 468.9 g/mol
Molecular Formula C23H29ClO8
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass468.1550956 g/mol
Monoisotopic Mass468.1550956 g/mol
Topological Polar Surface Area129 Ų
Heavy Atom Count32
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

Upload your portfolio for free, ask us

END USE APIs

read-more
read-more
Ask Us for Pharmaceutical Supplier and Partner
Ask Us, Find A Supplier / Partner
No Commissions, No Strings Attached, Get Connected for FREE

What are you looking for?

How can we help you?

The request can't be empty

Please read our Privacy Policy carefully

You must agree to the privacy policy

The name can't be empty
The company can't be empty.
The email can't be empty Please enter a valid email.
The mobile can't be empty