Odoratone - ≥95% , CAS No.16962-90-6

CAS: 16962-90-6 Cat. No.: O935666 PubChem CID: 76311433

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C5C(C(C(O5)(C)C)O)O
• IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2R,3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• InChIKey: QVEUBDDZMCFHNJ-BZXSMNKYSA-N
• INCHI: 1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24-,25+,28-,29+,30-/m1/s1
• Isomeric SMILES: C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H]5[C@@H]([C@@H](C(O5)(C)C)O)O
• Alternate CAS: 16962-90-6
• PubChem CID: 76311433

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: Cholesterols and derivatives Hydroxysteroids 3-oxo-5-alpha-steroids 3-oxo delta-7-steroids Delta-7-steroids C-glycosyl compounds Tetrahydrofurans Secondary alcohols Cyclic ketones 1,2-diols Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Cholesterol-skeleton - Cholestane-skeleton - 24-hydroxysteroid - 23-hydroxysteroid - 3-oxo-delta-7-steroid - 3-oxosteroid - Hydroxysteroid - Oxosteroid - 3-oxo-5-alpha-steroid - Steroid - Delta-7-steroid - C-glycosyl compound - Glycosyl compound - Tetrahydrofuran - Cyclic ketone - Secondary alcohol - Ketone - 1,2-diol - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 472.700 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 472.355 Da
• Monoisotopic Mass: 472.355 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 903.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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