6beta-Hydroxystigmast-4-en-3-one , CAS No.36450-02-9

CAS: 36450-02-9 Cat. No.: B991591 PubChem CID: 9823926

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C

IUPAC Name

(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

InChIKey

IWNCBADONFSAAW-NFVQQQKOSA-N

INCHI

1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1

異性体SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C

代替CAS番号

36450-02-9

PubChem CID

9823926

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Stigmastanes and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Stigmastanes and derivatives
• Alternative Parents: Triterpenoids 6-hydroxysteroids 3-oxo delta-4-steroids Delta-4-steroids Cyclohexenones Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Stigmastane-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - 6-hydroxysteroid - Oxosteroid - Hydroxysteroid - Delta-4-steroid - Cyclohexenone - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
• External Descriptors: steroid

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: 428.700 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 428.365 Da
• Monoisotopic Mass: 428.365 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 708.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is 36450-02-9. InChIKey IWNCBADONFSAAW-NFVQQQKOSA-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.