Sculponeatic acid - ≥95% , CAS No.1169806-02-3

CAS: 1169806-02-3 Cat. No.: S1277694 PubChem CID: 42643118

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=CC5(C)C)CO)C)C)C2C1O)C)C(=O)O)C
• IUPAC Name: (3aS,5aR,5bS,7aR,11S,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,10,13b-heptamethyl-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
• InChIKey: ABBHOGULYDHHCV-XENLZXDWSA-N
• INCHI: 1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16,20-23,31-32H,9-15,17H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1
• Isomere SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C(=CC3(C)C)CO)C
• Alternative CAS-Nummer: 1169806-02-3
• PubChem CID: 42643118
• MeSH-Eintrag: sculponeatic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Steroid acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroid acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-carboxy steroids
• Alternative Parents: Delta-5-steroids Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 3-carboxy steroid - Delta-5-steroid - Cyclic alcohol - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 3-carboxy steroids. These are steroid compounds that carry a carboxyl group at the C3-atom of the steroid backbone.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 470.700 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 470.34 Da
• Monoisotopic Mass: 470.34 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 974.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

Häufig gestellte Fragen

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.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 1169806-02-3. InChIKey ABBHOGULYDHHCV-XENLZXDWSA-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.