CAS 1118767-16-0

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1 End Use APIs
10 Related Intermediates

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Also known as: 1118767-16-0, Semaglutide side chain, (s)-22-(tert-butoxycarbonyl)-43,43-dimethyl-10,19,24,41-tetraoxo-3,6,12,15,42-pentaoxa-9,18,23-triazatetratetracontanoic acid, Tbuo-ste-glu(aeea-aeea-oh)-otbu, Dvn2qpw6dr, Schembl1676919

Molecular Formula

C₄₃H₇₉N₃O₁₃

Molecular Weight

846.1 g/mol

InChI Key

YZUXNRZPWYRMGH-DHUJRADRSA-N

FDA UNII

DVN2QPW6DR

1 2D Structure

CAS 1118767-16-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid

2.1.2 InChI

InChI=1S/C43H79N3O13/c1-42(2,3)58-40(52)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-37(48)46-35(41(53)59-43(4,5)6)23-24-36(47)44-25-27-54-29-31-56-33-38(49)45-26-28-55-30-32-57-34-39(50)51/h35H,7-34H2,1-6H3,(H,44,47)(H,45,49)(H,46,48)(H,50,51)/t35-/m0/s1

2.1.3 InChI Key

YZUXNRZPWYRMGH-DHUJRADRSA-N

2.2 Other Identifiers

2.2.1 UNII

DVN2QPW6DR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1118767-16-0

2. Semaglutide Side Chain

3. (s)-22-(tert-butoxycarbonyl)-43,43-dimethyl-10,19,24,41-tetraoxo-3,6,12,15,42-pentaoxa-9,18,23-triazatetratetracontanoic Acid

4. Tbuo-ste-glu(aeea-aeea-oh)-otbu

5. Dvn2qpw6dr

6. Schembl1676919

7. Mfcd34186911

8. Tbuo-ste-glu(aeea-aeea-oh)otbu

9. Bs-48103

10. Ft181995

11. Hy-45894

12. E79903

13. (2-{2-[2-(2-{2-[(4s)-5-(tert-butoxy)-4-[18-(tert-butoxy)-18-oxooctadecanamido]-5-oxopentanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetic Acid

14. 2-[2-[2-[[2-[2-[2-[[(4s)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic Acid

15. 3,6,12,15-tetraoxa-9,18,23-triazahentetracontanedioic Acid, 22-((1,1-dimethylethoxy)carbonyl)-10,19,24-trioxo-, 41-(1,1-dimethylethyl) Ester, (22s)-

16. 41-(1,1-dimethylethyl) (22s)-22-((1,1-dimethylethoxy)carbonyl)-10,19,24-trioxo-3,6,12,15-tetraoxa-9,18,23-triazahentetracontanedioate

2.4 Create Date

2015-02-12

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₇₉N₃O₁₃
Molecular Weight	846.1 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	42
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	214
Heavy Atom Count	59
Formal Charge	0
Complexity	1150
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1