Sominone , CAS No.98569-64-3

CAS: 98569-64-3 Cat. No.: S1227007 PubChem CID: 44249449

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)O)C)C)CO
• IUPAC Name: (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• InChIKey: FYYIHVSEGVWNCF-RMDUJBCISA-N
• INCHI: 1S/C28H42O5/c1-15-11-24(33-26(32)20(15)14-29)16(2)21-7-8-22-19-6-5-17-12-18(30)13-25(31)28(17,4)23(19)9-10-27(21,22)3/h5,16,18-19,21-25,29-31H,6-14H2,1-4H3/t16-,18+,19-,21+,22-,23-,24+,25-,27+,28-/m0/s1
• Isomere SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)C)C)CO
• Alternative CAS-Nummer: 98569-64-3
• PubChem CID: 44249449
• MeSH-Eintrag: sominone

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Withanolides and derivatives
• Alternative Parents: 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids 1-hydroxysteroids Delta-5-steroids Dihydropyranones Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Withanolide-skeleton - 26-hydroxysteroid - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - 1-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - Delta-5-steroid - Dihydropyranone - Pyran - Cyclic alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Primary alcohol - Alcohol - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.
• 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: 458.600 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 458.303 Da
• Monoisotopic Mass: 458.303 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 876.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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

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 98569-64-3. InChIKey FYYIHVSEGVWNCF-RMDUJBCISA-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.