CID 5281317 , CAS No.5988-76-1

CAS: 5988-76-1 Cat. No.: C1247436 PubChem CID: 5281317

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

カノニカル・スマイル

CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)CO)C)C)O)O

IUPAC Name

[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

InChIKey

DGIGXLXLGBAJJN-TUOUHCSQSA-N

INCHI

1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1

異性体SMILES

CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O

代替CAS番号

5988-76-1

PubChem CID

5281317

NSC番号

94744

MeSH用語

cucurbitacin C

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Cucurbitacins
• Intermediate Tree Nodes: Not available
• Direct Parent: Cucurbitacins
• Alternative Parents: Triterpenoids Steroid esters 11-oxosteroids 14-alpha-methylsteroids 16-alpha-hydroxysteroids 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids Delta-5-steroids Acyloins Tertiary alcohols Acryloyl compounds Alpha-hydroxy ketones Enones Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cucurbitacin skeleton - Triterpenoid - 22-oxosteroid - 21-oxosteroid - 20-hydroxysteroid - Steroid ester - 3-hydroxy-delta-5-steroid - Hydroxysteroid - 3-hydroxysteroid - 11-oxosteroid - 14-alpha-methylsteroid - Oxosteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 16-hydroxysteroid - 16-alpha-hydroxysteroid - Delta-5-steroid - Acyloin - Alpha-hydroxy ketone - Alpha,beta-unsaturated ketone - Tertiary alcohol - Cyclic alcohol - Acryloyl-group - Enone - Secondary alcohol - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Primary alcohol - Alcohol - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.
• External Descriptors: Cholesterol and derivatives

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: 560.700 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 560.335 Da
• Monoisotopic Mass: 560.335 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

よくある質問

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 5988-76-1. InChIKey DGIGXLXLGBAJJN-TUOUHCSQSA-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.

How should this product be stored?

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