Homocastasterone - ≥95% , CAS No.83509-42-6

CAS: 83509-42-6 Cat. No.: H1287209 Molecular Weight: 478.7 PubChem CID: 5487654

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
• IUPAC Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• InChIKey: WADMTJKRYLAHQV-NKOPCKDMSA-N
• INCHI: 1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1
• Isomeric SMILES: CC[C@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)C(C)C
• PubChem CID: 5487654
• Molecular Weight: 478.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Stigmastanes and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Stigmastanes and derivatives
• Alternative Parents: Triterpenoids C24-propyl sterols and derivatives Tetrahydroxy bile acids, alcohols and derivatives Ecdysteroids 6-oxosteroids 3-alpha-hydroxysteroids Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: C24-propyl-sterol-skeleton - Triterpenoid - Stigmastane-skeleton - Tetrahydroxy bile acid, alcohol, or derivatives - Ecdysteroid - Hydroxy bile acid, alcohol, or derivatives - 23-hydroxysteroid - Bile acid, alcohol, or derivatives - 22-hydroxysteroid - 3-hydroxysteroid - 6-oxosteroid - 3-alpha-hydroxysteroid - Oxosteroid - 2-hydroxysteroid - Hydroxysteroid - Cyclic alcohol - Secondary alcohol - Ketone - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
• 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: 478.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 478.366 Da
• Monoisotopic Mass: 478.366 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 753.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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