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methyl (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-4-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate , CAS No.10538-65-5

COA

Cas Number: 10538-65-5
Molecular Weight: 420.59
PubChem CID: 13990156

In stock

Item Number

M669754

Grouped product items
SKU	Size	Availability	Price	Qty
M669754-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$16.90
M669754-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$48.90

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 Dihydroxy 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	Dihydroxy bile acids, alcohols and derivatives
Alternative Parents	7-oxosteroids 3-alpha-hydroxysteroids 12-hydroxysteroids Fatty acid methyl esters Methyl esters Secondary alcohols Ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Dihydroxy bile acid, alcohol, or derivatives - 7-oxosteroid - 3-alpha-hydroxysteroid - Oxosteroid - Hydroxysteroid - 12-hydroxysteroid - 3-hydroxysteroid - Fatty acid methyl ester - Fatty acid ester - Fatty acyl - Methyl ester - Cyclic alcohol - Secondary alcohol - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
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-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
INCHI	InChI=1S/C25H40O5/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/h14-19,21,23,26,28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,21+,23+,24+,25-/m1/s1
InChIKey	BCPZDSVCYKERMU-CDKLUHQYSA-N
Smiles	COC(=O)CC[C@@H](C)[C@]1([H])[C@]2(C)[C@](CC1)([H])[C@@]3([H])[C@@](C[C@@H]2O)([H])[C@]4(C)[C@](C[C@H](O)CC4)([H])CC3=O
Isomeric SMILES	C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
PubChem CID	13990156
Molecular Weight	420.59

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	420.600 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	420.288 Da
Monoisotopic Mass	420.288 Da
Topological Polar Surface Area	83.800 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	691.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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