Caprospinol - ≥99% , CAS No.4952-56-1

CAS: 4952-56-1 Cat. No.: C1283581 PubChem CID: 16394575

グレード＆純度 ≥99%

Storage

Room temperature

Shipped In

Normal

仕様

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

カノニカル・スマイル

CCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C

IUPAC Name

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexanoate

InChIKey

VMOZFSWFUBLCNN-AAPULDEBSA-N

INCHI

1S/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3/t21-,22+,24+,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1

異性体SMILES

CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C[C@H]5[C@@H]4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C

代替CAS番号

4952-56-1

PubChem CID

16394575

MeSH用語

(22R, 25R)-20alpha-spirost-5-en-3beta-yl hexanoate;(22R,25R)-20 alpha-spirost-5-en-3beta-yl hexanoate;caprospinol;diosgenin-3-caproate;SP-233

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Spirostanes and derivatives Steroid esters Delta-5-steroids Ketals Fatty acid esters Oxanes Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Spirostane skeleton - Steroid ester - Delta-5-steroid - Steroid - Ketal - Fatty acid ester - Fatty acyl - Oxane - Tetrahydrofuran - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Acetal - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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: 512.799 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 512.387 Da
• Monoisotopic Mass: 512.387 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 912.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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