Caprospinol - ≥99% , CAS No.4952-56-1

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

QUALITÉ & PURETÉ ≥99%

Storage

Room temperature

Shipped In

Normal

Spécifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Sourires canoniques

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

Isomères 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

CAS alternatif

4952-56-1

PubChem CID

16394575

Termes d'entrée MeSH

(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
    • Classe Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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