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Cacotheline Monohydrate - >98.0%(T), high purity , CAS No.561-20-6

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Cacotheline Monohydrate - >98.0%(T), high purity , CAS No.561-20-6

COA

Grade & Purity:

≥98%(T)

Cas Number: 561-20-6
Molecular Weight: 490.43
MDL number: MFCD00077211
PubChem CID: 68413

In stock

Item Number

C153784

Grouped product items
SKU	Size	Availability	Price
C153784-200mg	200mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$49.90
C153784-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$189.90
C153784-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$206.90

View related series

Spectroscopic reagent (233)

Basic Description

Synonyms	17-Norcuran-16-propanoic acid, 19,20-didehydro-.beta.,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (.beta.S,16.beta.)- \| Cacotheline \| EINECS 209-215-6 \| [(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0~4,12~.0~4,21~.0~5,10
Specifications & Purity	≥98%(T)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Delta amino acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Delta amino acids and derivatives
Alternative Parents	Diazaspirononane derivatives Indolines Indolizidines Piperidines N-alkylpyrrolidines Vinylogous amides Trialkylamines Amino acids C-nitro compounds Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Enamines Dialkylamines Dialkyl ethers Hydrocarbon derivatives Organic zwitterions Organic oxides Organopnictogen compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Delta amino acid or derivatives - Diazaspirononane - Indole or derivatives - Dihydroindole - Indolizidine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Vinylogous amide - Organic nitro compound - Amino acid - Ketone - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Organoheterocyclic compound - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Enamine - Ether - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Secondary amine - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic zwitterion - Organic oxygen compound - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
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)

MDA-MB-231 (73002 Activities)

Explore this target

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	2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid
INCHI	InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1
InChIKey	IVEMPCACOMNRGI-OFDJEBHLSA-N
Smiles	C1CN2CC3=CCOC(C4C3CC2C15C4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
Isomeric SMILES	C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
UN Number	2811
Packing Group	I
Molecular Weight	490.43
Reaxy-Rn	102355
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102355&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	427.400 g/mol
XLogP3	-3.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	427.138 Da
Monoisotopic Mass	427.138 Da
Topological Polar Surface Area	142.000 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	1050.000
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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