ganoderol A , CAS No.104700-97-2

CAS: 104700-97-2 Cat. No.: G1323434 PubChem CID: 13934284

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
• IUPAC Name: (5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• InChIKey: QWFPQDGDUOGOJF-SPFFTVLFSA-N
• INCHI: 1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1
• Isomeric SMILES: C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
• Alternate CAS: 104700-97-2
• PubChem CID: 13934284
• MeSH Entry Terms: 26-hydroxy-lanosta-7,9(11),24-triene-3-one;ganodermenonol

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: Monohydroxy bile acids, alcohols and derivatives Hydroxysteroids 3-oxo-5-alpha-steroids 3-oxo delta-7-steroids 14-alpha-methylsteroids Delta-7-steroids Fatty alcohols Cyclic ketones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 26-hydroxysteroid - Cholane-skeleton - Hydroxy bile acid, alcohol, or derivatives - Monohydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - 3-oxo-delta-7-steroid - 3-oxosteroid - 14-alpha-methylsteroid - 3-oxo-5-alpha-steroid - Oxosteroid - Delta-7-steroid - Steroid - Fatty alcohol - Fatty acyl - Cyclic ketone - Ketone - Primary alcohol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organic oxide - 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: 438.700 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 438.35 Da
• Monoisotopic Mass: 438.35 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 873.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1