CAS 1448-36-8 | Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5β,7α,12α)- | CAS Number 1448-36-8

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1448-36-8 | Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5β,7α,12α)-

CAS No: 1448-36-8 Catalog No: AG001K6U MDL No:MFCD00064934

Product Description

Catalog Number:

AG001K6U

Chemical Name:

Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5β,7α,12α)-

CAS Number:

1448-36-8

Molecular Formula:

C25H42O5

Molecular Weight:

422.5980

MDL Number:

MFCD00064934

IUPAC Name:

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

InChI:

InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1

InChI Key:

DLYVTEULDNMQAR-SRNOMOOLSA-N

SMILES:

COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C

EC Number:

215-903-7

UNII:

E1P59HQX4Q

Properties

Complexity:

652

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

422.303g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

422.606g/mol

Monoisotopic Mass:

422.303g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

87A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.9

Literature

Title	Journal
Parenteral oil-based drospirenone microcrystal suspensions-evaluation of physicochemical stability and influence of stabilising agents.	International journal of pharmaceutics 20110915
Biotransformation of methyl cholate by Aspergillus niger.	Steroids 20090101
The novel compounds that activate farnesoid X receptor: the diversity of their effects on gene expression.	Journal of pharmacological sciences 20080701
OATP8/1B3-mediated cotransport of bile acids and glutathione: an export pathway for organic anions from hepatocytes?	The Journal of biological chemistry 20061013
Selective acylation of cholic acid derivatives with multiple methacrylate groups.	Steroids 20050701
A cholesterol biosynthesis inhibitor from Rhizopus oryzae.	Archives of pharmacal research 20040601
Mixed steroidal 1,2,4,5-tetraoxanes: antimalarial and antimycobacterial activity.	Journal of medicinal chemistry 20020801