Rotenolone , CAS No.509-96-6

CAS: 509-96-6 Cat. No.: R1331191 PubChem CID: 68184

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC
• IUPAC Name: (1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
• InChIKey: JFVKWCYZKMUTLH-AYPBNUJASA-N
• INCHI: 1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
• 이성체 SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC
• 대체 CAS: 509-96-6
• PubChem CID: 68184
• MeSH 용어: 12-hydroxyrotenone;6 alpha(beta),12 alpha(beta)-rotenolone;rotenolone;rotenolone, (2R-(2alpha,6aalpha,12aalpha))-isomer;rotenolone, (2R-(2alpha,6aalpha,12abeta))-isomer;rotenolone, (2R-(2alpha,6abeta,12aalpha))-isomer

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Isoflavonoids
      • Subclass Rotenoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Isoflavonoids
• Subclass: Rotenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Rotenones
• Alternative Parents: 8-prenylated isoflavanones Chromones Coumarans Aryl alkyl ketones Anisoles Alkyl aryl ethers Tertiary alcohols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Rotenone or derivatives - 8-prenylated isoflavanone - Isoflavanone - Isoflavan - Chromone - 1-benzopyran - Chromane - Benzopyran - Coumaran - Aryl alkyl ketone - Aryl ketone - Anisole - Alkyl aryl ether - Benzenoid - Tertiary alcohol - Ketone - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.
• External Descriptors: rotenones

Data sources

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

화학 및 물리적 특성

• 분자량: 410.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 410.137 Da
• Monoisotopic Mass: 410.137 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 509-96-6. InChIKey JFVKWCYZKMUTLH-AYPBNUJASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.