ganoderic acid E , CAS No.98665-14-6

CAS: 98665-14-6 Cat. No.: G953387 PubChem CID: 23247894

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

IUPAC Name

(2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid

InChIKey

VBGDQDJVTLQGNO-JXLWEQSJSA-N

INCHI

1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21+,28+,29-,30+/m1/s1

Isomeric SMILES

C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

Alternate CAS

98665-14-6

PubChem CID

23247894

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: Bile acids, alcohols and derivatives Steroid acids 7-oxosteroids 3-oxo-5-alpha-steroids 14-alpha-methylsteroids 11-oxosteroids Medium-chain keto acids and derivatives Gamma-keto acids and derivatives Cyclohexenones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 23-oxosteroid - Bile acid, alcohol, or derivatives - Steroid acid - 3-oxosteroid - 11-oxosteroid - 15-oxosteroid - Oxosteroid - 7-oxosteroid - 3-oxo-5-alpha-steroid - 14-alpha-methylsteroid - Steroid - Medium-chain keto acid - Gamma-keto acid - Cyclohexenone - Keto acid - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - 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: 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

Chemical and Physical Properties

• Molecular Weight: 512.600 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 512.277 Da
• Monoisotopic Mass: 512.277 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1160.000
• 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