Tas-108 - ≥98% , CAS No.229634-98-4

CAS: 229634-98-4 Cat. No.: T991604 分子式: C₃₉H₅₅NO₁₀ 分子量: 697.900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

カノニカル・スマイル

CCN(CC)CC1=CC(=C(C=C1)OCC[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](CC5=C4C=CC(=C5)O)C)C)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

IUPAC Name

(7R,8S,9S,13R,14S,17R)-17-[2-[4-(diethylaminomethyl)-2-methoxyphenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

InChIKey

VOHOCSJONOJOSD-SCIDSJFVSA-N

INCHI

1S/C33H47NO3.C6H8O7/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25-,28-,29+,32-,33-;/m1./s1

分子量

697.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 3-hydroxysteroids Phenanthrenes and derivatives Tetralins Tricarboxylic acids and derivatives Anisoles Benzylamines Methoxybenzenes Phenoxy compounds Phenylmethylamines Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Alpha hydroxy acids and derivatives Tertiary alcohols Trialkylamines Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Not available
• Substituents: Progestogin-skeleton - 3-hydroxysteroid - Hydroxysteroid - Phenanthrene - Tetralin - Tricarboxylic acid or derivatives - Phenoxy compound - Anisole - Benzylamine - Methoxybenzene - Phenol ether - Phenylmethylamine - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Aralkylamine - Phenol - Alpha-hydroxy acid - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxide - Amine - Organonitrogen compound - Organooxygen compound - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: Not available

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

化学的性質と物理的性質

• 分子量: 697.900 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 14
• Exact Mass: 697.383 Da
• Monoisotopic Mass: 697.383 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 954.000
• 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: 2

XLogP3

よくある質問

What is the purity of this product?

This product is supplied at ≥98% 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 229634-98-4, the molecular formula is C39H55NO10, and the molecular weight is 697.900 g/mol. InChIKey VOHOCSJONOJOSD-SCIDSJFVSA-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.