Cimicifugoside H1 - ≥98% , CAS No.163046-73-9

CAS: 163046-73-9 Cat. No.: C1305711 PubChem CID: 15241163

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C
• IUPAC Name: (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-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: PYBFXJMIKJNNAJ-GLWILYKISA-N
• INCHI: 1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,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]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C
• Alternate CAS: 163046-73-9
• PubChem CID: 15241163

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 11-beta-hydroxysteroids 16-oxosteroids O-glycosyl compounds Monosaccharides Oxanes Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Polyols Epoxides Dialkyl ethers Acetals Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cycloartanol-skeleton - 9b,19-cyclo-lanostane-skeleton - Cycloartane-skeleton - Triterpenoid - 23-oxosteroid - 16-oxosteroid - Oxosteroid - Hydroxysteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - O-glycosyl compound - Glycosyl compound - Oxane - Monosaccharide - Cyclic alcohol - Ketone - Secondary alcohol - Cyclic ketone - Acetal - Oxacycle - Dialkyl ether - Oxirane - Ether - Organoheterocyclic compound - Polyol - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 616.800 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 616.361 Da
• Monoisotopic Mass: 616.361 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1290.000
• 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