Ursodeoxycholic acid methyl ester-d5

CAS

93701-19-0

Catalog Number

ACM93701190

Category

Other Products

Molecular Weight

411.63

Molecular Formula

C₂₅H₃₇D₅O₄

MSDS COA Spec Sheet

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Specification

Synonyms

(3α,5β,7β)-3,7-Dihydroxycholan-24-oic-2,2,3,4,4-d5 Acid

IUPAC Name

methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Canonical SMILES

CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

InChI Key

GRQROVWZGGDYSW-IMKCYHQTSA-N

Appearance

White Solid

Exact Mass

411.34000

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of Ursodeoxycholic acid methyl ester-d5?

The molecular formula is C25H42O4.

When was Ursodeoxycholic acid methyl ester-d5 created and modified?

It was created on March 29, 2010, and modified on December 30, 2023.

What is the molecular weight of Ursodeoxycholic acid methyl ester-d5?

The molecular weight is 411.6 g/mol.

What is the IUPAC name of Ursodeoxycholic acid methyl ester-d5?

The IUPAC name is methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the InChIKey of Ursodeoxycholic acid methyl ester-d5?

The InChIKey is GRQROVWZGGDYSW-IMKCYHQTSA-N.

How many hydrogen bond donor counts does Ursodeoxycholic acid methyl ester-d5 have?

It has 2 hydrogen bond donor counts.

What is the topological polar surface area of Ursodeoxycholic acid methyl ester-d5?

The topological polar surface area is 66.8 Å2.

How many defined atom stereocenter counts does Ursodeoxycholic acid methyl ester-d5 have?

It has 10 defined atom stereocenter counts.

What is the exact mass of Ursodeoxycholic acid methyl ester-d5?

The exact mass is 411.33969355 g/mol.

How many rotatable bond counts does Ursodeoxycholic acid methyl ester-d5 have?

It has 5 rotatable bond counts.