Rutaevin - ≥98% , CAS No.33237-37-5

CAS: 33237-37-5 Cat. No.: R1318903 PubChem CID: 441805

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C
• IUPAC Name: (1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• InChIKey: YZMKFMIZNSOPSN-XGTMLCIVSA-N
• INCHI: 1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1
• Isomeric SMILES: C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C
• Alternate CAS: 33237-37-5
• PubChem CID: 441805
• MeSH Entry Terms: rutaevin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid lactones
• Alternative Parents: Oxosteroids Naphthopyrans Naphthalenes 1,4-dioxepanes Delta valerolactones Dicarboxylic acids and derivatives Pyrans Oxanes Heteroaromatic compounds Furans Tetrahydrofurans Carboxylic acid esters Ketones Secondary alcohols Cyclic alcohols and derivatives Epoxides Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Steroid lactone - 12-oxosteroid - Oxosteroid - 2-oxosteroid - Naphthopyran - Naphthalene - 1,4-dioxepane - Delta valerolactone - Delta_valerolactone - Dioxepane - Dicarboxylic acid or derivatives - Oxane - Pyran - Heteroaromatic compound - Tetrahydrofuran - Furan - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Ketone - Lactone - Ether - Oxirane - Organoheterocyclic compound - Oxacycle - Dialkyl ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.
• External Descriptors: Triterpenoids (C30)

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: 486.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 486.189 Da
• Monoisotopic Mass: 486.189 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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