Miroestrol - ≥95% , CAS No.2618-41-9

CAS: 2618-41-9 Cat. No.: M983882 분자식: C₂₀H₂₂O₆ 분자량: 358.39 PubChem CID: 165001

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: CC1(C2CC3(CC(=O)C(C2C3O)(C4=COC5=C(C41)C=CC(=C5)O)O)O)C
• IUPAC Name: (1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one
• InChIKey: RJKLDOLOCIQYFS-PRTISISMSA-N
• INCHI: 1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1
• 이성체 SMILES: CC1([C@H]2C[C@]3(CC(=O)[C@]([C@@H]2[C@H]3O)(C4=COC5=C([C@H]41)C=CC(=C5)O)O)O)C
• PubChem CID: 165001
• 분자량: 358.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Naphthalenes 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Pyrans Tertiary alcohols Secondary alcohols Ketones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Benzopyran - Naphthalene - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Pyran - Cyclic alcohol - Tertiary alcohol - Ketone - Secondary alcohol - Oxacycle - Polyol - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• External Descriptors: Steroids

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: 358.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 358.142 Da
• Monoisotopic Mass: 358.142 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 700.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 2618-41-9, the molecular formula is C20H22O6, and the molecular weight is 358.39 g/mol. InChIKey RJKLDOLOCIQYFS-PRTISISMSA-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.