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(3aS,3bR,5aS,9aS,9bR,11aS)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-dione , CAS No.5696-58-2

COA

Cas Number: 5696-58-2
Molecular Weight: 274.4
PubChem CID: 5288172

In stock

Item Number

A669703

Grouped product items
SKU	Size	Availability	Price	Qty
A669703-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$120.90
A669703-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$359.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Steroids and steroid derivatives
    - Subclass Estrane steroids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Estrane steroids
Intermediate Tree Nodes	Not available
Direct Parent	Estrogens and derivatives
Alternative Parents	3-oxo-5-alpha-steroids 17-oxosteroids Cyclic ketones Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Estrogen-skeleton - 3-oxo-5-alpha-steroid - Oxosteroid - 17-oxosteroid - 3-oxosteroid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
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	(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
INCHI	InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
InChIKey	CRDKSBHJIGNEOH-IMRIKWHGSA-N
Smiles	O=C1C[C@@]2([H])[C@@](CC1)([H])[C@]3([H])[C@](CC2)([H])[C@@]4([H])[C@@](CC3)(C)C(=O)CC4
Isomeric SMILES	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4
PubChem CID	5288172
Molecular Weight	274.4

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	274.400 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	274.193 Da
Monoisotopic Mass	274.193 Da
Topological Polar Surface Area	34.100 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	454.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
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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