Pumice stone - approx.1-5mm , CAS No.1332-09-8

CAS: 1332-09-8 Cat. No.: P770708 EC Number: 603-719-3

GRADE & PURITY approx.1-5mm

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

approx.1-5mm

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC
• InChIKey: CIWBQSYVNNPZIQ-UHFFFAOYSA-N
• INCHI: 1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
• Isomeric SMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: Steroid esters 20-oxosteroids 11-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Alpha-acyloxy ketones Dicarboxylic acids and derivatives Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Fluorohydrins Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - Steroid ester - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 11-hydroxysteroid - Oxosteroid - 9-halo-steroid - Halo-steroid - Hydroxysteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Dicarboxylic acid or derivatives - Cyclic alcohol - Carboxylic acid ester - Cyclic ketone - Secondary alcohol - Fluorohydrin - Halohydrin - Ketone - Carboxylic acid derivative - Alcohol - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• 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: 504.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 504.252 Da
• Monoisotopic Mass: 504.252 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1