18-Nor-4,15-dihydroxyabieta-8,11,13-trien-7-one , CAS No.213329-46-5

CAS: 213329-46-5 Cat. No.: N946208 PubChem CID: 3009629

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CC12CCCC(C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)O
• IUPAC Name: (1R,4aS,10aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
• InChIKey: SGCHZBKQDFNHSL-BHIYHBOVSA-N
• INCHI: 1S/C19H26O3/c1-17(2,21)12-6-7-14-13(10-12)15(20)11-16-18(14,3)8-5-9-19(16,4)22/h6-7,10,16,21-22H,5,8-9,11H2,1-4H3/t16-,18-,19-/m1/s1
• Isomeric SMILES: C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)O
• PubChem CID: 3009629

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Hydrophenanthrenes Tetralins Aryl alkyl ketones Tertiary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - Hydrophenanthrene - Phenanthrene - Tetralin - Aryl alkyl ketone - Aryl ketone - Benzenoid - Tertiary alcohol - Cyclic alcohol - Ketone - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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: 302.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 302.188 Da
• Monoisotopic Mass: 302.188 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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