Meliasenin B - ≥95% , CAS No.1221262-77-6

CAS: 1221262-77-6 Cat. No.: M1242466 PubChem CID: 46210176

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: CC(=CCCC1C2C(CC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5(C)C)O)C)C)C)OC1=O)C
• IUPAC Name: (2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione
• InChIKey: OWDAIHNVLSQWBW-SQAWLGPQSA-N
• INCHI: 1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22-25,32H,8,10-14,16H2,1-7H3/t18-,19+,22+,23+,24-,25+,28-,29+,30-/m1/s1
• Isomeric SMILES: CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)OC1=O)C
• PubChem CID: 46210176

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Ecdysteroids Steroid lactones 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids 6-oxosteroids Delta-7-steroids Cyclohexenones Gamma butyrolactones Tetrahydrofurans Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Ecdysteroid - Steroid lactone - 3-hydroxy-delta-7-steroid - 3-hydroxysteroid - Hydroxysteroid - Oxosteroid - 3-beta-hydroxysteroid - 6-oxosteroid - Steroid - Delta-7-steroid - Cyclohexenone - Gamma butyrolactone - Tetrahydrofuran - Cyclic alcohol - Secondary alcohol - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Alcohol - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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: 468.700 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 468.324 Da
• Monoisotopic Mass: 468.324 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 970.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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