Luisol A - ≥98% , CAS No.225110-59-8

CAS: 225110-59-8 Cat. No.: L276072 Molecular Weight: 322.31 PubChem CID: 10782062

GRADE & PURITY ≥98%

Synonyms

DTXSID601100859 | rel-(-)-(4R,6S,6aR,7S,12R,12aS)-3,4,6,6a,7,12-Hexahydro-6a,7,8,12-tetrahydroxy-6-methyl-4,12a-methano-2H,12aH-naphtho[2,3-b]-1,5-dioxocin-2-one | SCHEMBL16431689 | (1S,2R,9S,10R,11S,13R)-2,7,9,10-tetrahydroxy-11-methyl-12,16-dioxatetracy

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

DTXSID601100859 | rel-(-)-(4R, 6S, 6aR, 7S, 12R, 12aS)-3, 4, 6, 6a, 7, 12-Hexahydro-6a, 7, 8, 12-tetrahydroxy-6-methyl-4, 12a-methano-2H, 12aH-naphtho[2, 3-b]-1, 5-dioxocin-2-one | SCHEMBL16431689 | (1S, 2R, 9S, 10R, 11S, 13R)-2, 7, 9, 10-tetrahydroxy-11-methyl-12, 16-dioxatetracy

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Anthraquinone antibiotic analog. Highly oxygenated polyketide lactone. Shows weak cytotoxic effects against tumor cell lines. Shows antiparasitic effects in vivo.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C2(C(C3=C(C=CC=C3O)C(C24CC(O1)CC(=O)O4)O)O)O
• IUPAC Name: (1S,2R,9S,10R,11S,13R)-2,7,9,10-tetrahydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-trien-15-one
• InChIKey: YAYLZJMYAWCSFK-MAHXAKIKSA-N
• INCHI: 1S/C16H18O7/c1-7-16(21)14(20)12-9(3-2-4-10(12)17)13(19)15(16)6-8(22-7)5-11(18)23-15/h2-4,7-8,13-14,17,19-21H,5-6H2,1H3/t7-,8-,13+,14-,15-,16-/m0/s1
• Isomeric SMILES: C[C@H]1[C@@]2([C@H](C3=C(C=CC=C3O)[C@H]([C@@]24C[C@@H](O1)CC(=O)O4)O)O)O
• PubChem CID: 10782062
• Molecular Weight: 322.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Tetralins Naphthalenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Delta valerolactones Oxanes Monosaccharides Pyrans Tertiary alcohols Carboxylic acid esters Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Tetralin - Naphthalene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Delta valerolactone - Delta_valerolactone - Phenol - Benzenoid - Pyran - Monosaccharide - Oxane - Tertiary alcohol - Carboxylic acid ester - Lactone - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Monocarboxylic acid or derivatives - Polyol - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

• Solubility: Soluble in DMSO
• Molecular Weight: 322.310 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 322.105 Da
• Monoisotopic Mass: 322.105 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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