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methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate , CAS No.14772-96-4

COA

Cas Number: 14772-96-4
Molecular Weight: 404.6
PubChem CID: 11014973

In stock

Item Number

M669818

Grouped product items
SKU	Size	Availability	Price	Qty
M669818-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,440.90
M669818-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,400.90

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Metabolite (5307)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Steroids and steroid derivatives
    - Subclass Bile acids, alcohols and derivatives
      - Level5 Hydroxy bile acids, alcohols and derivatives
        Level6 Monohydroxy bile acids, alcohols and derivatives

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Bile acids, alcohols and derivatives
Intermediate Tree Nodes	Hydroxy bile acids, alcohols and derivatives
Direct Parent	Monohydroxy bile acids, alcohols and derivatives
Alternative Parents	7-hydroxysteroids 3-oxo-5-alpha-steroids Fatty acid methyl esters Methyl esters Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Monohydroxy bile acid, alcohol, or derivatives - 3-oxosteroid - Hydroxysteroid - Oxosteroid - 3-oxo-5-alpha-steroid - 7-hydroxysteroid - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Cyclic alcohol - Methyl ester - Cyclic ketone - Ketone - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
INCHI	InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16-,18-,19+,20+,21-,23+,24+,25-/m1/s1
InChIKey	XHRLTYUHWGHDCJ-MVWLGPLQSA-N
Smiles	COC(=O)CC[C@@H](C)[C@]1([H])[C@]2(C)[C@](CC1)([H])[C@@]3([H])[C@@](CC2)([H])[C@]4(C)[C@@](CC(=O)CC4)([H])C[C@H]3O
Isomeric SMILES	C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)O)C
PubChem CID	11014973
Molecular Weight	404.6

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