Cimicifugoside H-2 , CAS No.161097-77-4

CAS: 161097-77-4 Cat. No.: C1284295 PubChem CID: 10100589

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(CC(=O)C(C(C)(C)O)O)C1C(=O)CC2(C1(CC(C34C2=CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)O)C)C
• IUPAC Name: (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
• InChIKey: SUNYLGIAMKNXMN-GLWILYKISA-N
• INCHI: 1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
• Isomeric SMILES: C[C@H](CC(=O)[C@@H](C(C)(C)O)O)[C@H]1C(=O)C[C@@]2([C@@]1(C[C@@H]([C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C
• Alternate CAS: 161097-77-4
• PubChem CID: 10100589

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Cycloartanols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloartanols and derivatives
• Alternative Parents: Triterpenoids Trihydroxy bile acids, alcohols and derivatives 11-beta-hydroxysteroids 16-oxosteroids O-glycosyl compounds Acyloins Beta-hydroxy ketones Monosaccharides Oxanes Alpha-hydroxy ketones Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Secondary alcohols Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cycloartanol-skeleton - 9b,19-cyclo-lanostane-skeleton - Cycloartane-skeleton - Triterpenoid - 25-hydroxysteroid - Trihydroxy bile acid, alcohol, or derivatives - 24-hydroxysteroid - Hydroxy bile acid, alcohol, or derivatives - 23-oxosteroid - Bile acid, alcohol, or derivatives - 11-hydroxysteroid - 11-beta-hydroxysteroid - Hydroxysteroid - 16-oxosteroid - Oxosteroid - O-glycosyl compound - Glycosyl compound - Oxane - Monosaccharide - Acyloin - Beta-hydroxy ketone - Tertiary alcohol - Alpha-hydroxy ketone - Cyclic alcohol - Secondary alcohol - Ketone - Cyclic ketone - Polyol - Acetal - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol 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: 634.800 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 634.372 Da
• Monoisotopic Mass: 634.372 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• 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