CID 11876068 - ≥95% , CAS No.50588-22-2

CAS: 50588-22-2 Cat. No.: C1046450 分子式: C₂₁H₃₀O₄ 分子量: 346.46 PubChem CID: 11876068

グレード＆純度 ≥95%

Storage

Room temperature

仕様

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

CC(=O)OC12C(O1)CC3C2(CCC4C3CCC5C4(CC6C(C5)O6)C)C

IUPAC Name

[(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate

InChIKey

AEFVYXKODUCZPV-YMXFGFFISA-N

INCHI

1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-,21+/m0/s1

異性体SMILES

CC(=O)O[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5)O6)C)C

PubChem CID

11876068

分子量

346.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Naphthopyrans Naphthalenes Enol ester epoxides Oxepanes Pyrans Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid ester - Naphthopyran - Naphthalene - Enol ester epoxide - Oxepane - Oxane - Pyran - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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: 346.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 346.214 Da
• Monoisotopic Mass: 346.214 Da
• Topological Polar Surface Area: 51.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 648.000
• 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