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Dehydromiltirone - ≥98%, high purity , CAS No.116064-77-8

COA

Grade & Purity:

≥98%

Cas Number: 116064-77-8
PubChem CID: 3082765

In stock

Item Number

D708496

Grouped product items
SKU	Size	Availability	Price	Qty
D708496-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$492.90
D708496-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,723.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Prenol lipids
    - Subclass Diterpenoids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Diterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Tanshinones, isotanshinones, and derivatives
Alternative Parents	Hydrophenanthrenes Naphthoquinones Quinones Aryl ketones Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Tanshinone skeleton - Hydrophenanthrene - Phenanthrene - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - Benzenoid - Ketone - Cyclic ketone - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.
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	8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
INCHI	InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
InChIKey	FQRLDPKLRMEKLQ-UHFFFAOYSA-N
Smiles	CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
Isomeric SMILES	CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
Alternate CAS	116064-77-8
PubChem CID	3082765
MeSH Entry Terms	dehydromiltirone

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	280.400 g/mol
XLogP3	4.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	280.146 Da
Monoisotopic Mass	280.146 Da
Topological Polar Surface Area	34.100 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	536.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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