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(3S,8R,9S,10R,13S,14S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate , CAS No.1865-56-1

COA

Cas Number: 1865-56-1
Molecular Weight: 376.9
PubChem CID: 10474701

In stock

Item Number

S669103

Grouped product items
SKU	Size	Availability	Price	Qty
S669103-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
S669103-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	(3S,8R,9S,10R,13S,14S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate \| yl acetate \| 1H-cyclopenta[a]phenanthren-3- \| 11,12,13,14,15-dodecahydro- \| (10R,13S)-17-chloro-16-forMyl- \| 10,

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Steroids and steroid derivatives
    - Subclass Steroid esters

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Steroid esters
Intermediate Tree Nodes	Not available
Direct Parent	Steroid esters
Alternative Parents	Androstane steroids Halogenated steroids Delta-5-steroids Vinylogous halides Carboxylic acid esters Vinyl chlorides Monocarboxylic acids and derivatives Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Steroid ester - Androstane-skeleton - 17-halo-steroid - Halo-steroid - Delta-5-steroid - Vinylogous halide - Carboxylic acid ester - Vinyl chloride - Haloalkene - Monocarboxylic acid or derivatives - Chloroalkene - Carboxylic acid derivative - Vinyl halide - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Carbonyl group - Organic oxygen compound - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester 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

Associated Targets(Human)

SRD5A2 Tclin 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (1 Activities)

Discover Target: SRD5A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SRD5A1 Tclin Steroid 5-alpha-reductase 1 (755 Activities)

Discover Target: SRD5A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SRD5A2 Tclin Steroid 5-alpha-reductase 2 (937 Activities)

Discover Target: SRD5A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	[(3S,8R,9S,10R,13S,14S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
INCHI	InChI=1S/C22H29ClO3/c1-13(25)26-16-6-8-21(2)15(11-16)4-5-17-18(21)7-9-22(3)19(17)10-14(12-24)20(22)23/h4,12,16-19H,5-11H2,1-3H3/t16-,17+,18-,19-,21-,22-/m0/s1
InChIKey	UCTLHLZWKJIXJI-LXIBVNSESA-N
Smiles	CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC(=C4Cl)C=O)C)C
Isomeric SMILES	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC(=C4Cl)C=O)C)C
PubChem CID	10474701
Molecular Weight	376.9

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	376.900 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	376.181 Da
Monoisotopic Mass	376.181 Da
Topological Polar Surface Area	43.400 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	708.000
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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