Momordicoside K , CAS No.81348-84-7

CAS: 81348-84-7 Cat. No.: M956967 PubChem CID: 57330180

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C
• IUPAC Name: (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• InChIKey: HPSVQEWDZSDXRG-ZMMZJDKESA-N
• INCHI: 1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+/t21-,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,35-,36+,37-/m1/s1
• Isomeric SMILES: C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)C)C
• Alternate CAS: 81348-84-7
• PubChem CID: 57330180
• MeSH Entry Terms: momordicoside K

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Cucurbitacins
• Intermediate Tree Nodes: Not available
• Direct Parent: Cucurbitacins
• Alternative Parents: Triterpenoids 14-alpha-methylsteroids 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids Delta-5-steroids Hexoses O-glycosyl compounds Oxanes Secondary alcohols Cyclic alcohols and derivatives Polyols Oxacyclic compounds Dialkyl ethers Acetals Aldehydes Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cucurbitacin skeleton - Triterpenoid - 3-hydroxy-delta-5-steroid - Hydroxysteroid - 3-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 3-beta-hydroxysteroid - 14-alpha-methylsteroid - Delta-5-steroid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Oxane - Monosaccharide - Cyclic alcohol - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Acetal - Dialkyl ether - Ether - Polyol - Organic oxygen compound - Carbonyl group - Primary alcohol - Hydrocarbon derivative - Aldehyde - Alcohol - Organooxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.
• 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: 648.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 648.424 Da
• Monoisotopic Mass: 648.424 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1180.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1