Poricoic acid G , CAS No.415724-84-4

CAS: 415724-84-4 Cat. No.: P961400 PubChem CID: 5471966

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
• IUPAC Name: (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
• InChIKey: VPTZOSBKEDUOFE-KXGBKNTBSA-N
• INCHI: 1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
• Isomeric SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
• PubChem CID: 5471966
• NSC Number: 715639
• MeSH Entry Terms: 16alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid;poricoic acid G

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Carbocyclic fatty acids Medium-chain fatty acids Methyl-branched fatty acids Hydroxy fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Carbocyclic fatty acid - Medium-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Hydroxy fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Cyclic alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: secondary alcohol - dicarboxylic acid - tricyclic triterpenoid

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

Chemical and Physical Properties

• Molecular Weight: 486.700 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 486.335 Da
• Monoisotopic Mass: 486.335 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 940.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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