Shoreic Acid - ≥98% , CAS No.21671-00-1

CAS: 21671-00-1 Cat. No.: S1242306 PubChem CID: 12315515

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C4(CCC(O4)C(C)(C)O)C)C)C

IUPAC Name

3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

InChIKey

ZKBGKWZSOPPDSD-INPVNEGFSA-N

INCHI

1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1

Isomères SMILES

CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C

CAS alternatif

21671-00-1

PubChem CID

12315515

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene glycosides
• Alternative Parents: Diterpenoids Carbocyclic fatty acids Hydroxy fatty acids Tertiary alcohols Oxolanes Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene glycoside - Diterpenoid - Seco-podocarpan diterpenoid - Carbocyclic fatty acid - Hydroxy fatty acid - Fatty acyl - Tertiary alcohol - Oxolane - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
• 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: 474.700 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 474.371 Da
• Monoisotopic Mass: 474.371 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 834.000
• 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