Clemastanin B - ≥99% , CAS No.112747-98-5

CAS: 112747-98-5 Cat. No.: C1005252 Molecular Weight: 684.68 PubChem CID: 10009802

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol
• InChIKey: PBLWZMSRSJTRHJ-NCIRKIHRSA-N
• INCHI: 1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• PubChem CID: 10009802
• Molecular Weight: 684.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Lignan glycosides

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Lignan glycosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignan glycosides
• Alternative Parents: 7,9'-epoxylignans Phenolic glycosides Fatty acyl glycosides of mono- and disaccharides Alkyl glycosides O-glycosyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Oxanes Monosaccharides Oxolanes Secondary alcohols Dialkyl ethers Polyols Oxacyclic compounds Acetals Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Lignan glycoside - Tetrahydrofuran lignan - Furanoid lignan - 7,9p-epoxylignan - Phenolic glycoside - Fatty acyl glycoside of mono- or disaccharide - Fatty acyl glycoside - Alkyl glycoside - O-glycosyl compound - Glycosyl compound - Phenoxy compound - Phenol ether - Anisole - Methoxybenzene - Alkyl aryl ether - Oxane - Monosaccharide - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Oxolane - Secondary alcohol - Acetal - Polyol - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 684.700 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 12
• Exact Mass: 684.263 Da
• Monoisotopic Mass: 684.263 Da
• Topological Polar Surface Area: 247.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 978.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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