Manassantin B , CAS No.88497-88-5

CAS: 88497-88-5 Cat. No.: M1303345 Molecular Weight: 716.8 EC Number: 805-138-2

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C
• IUPAC Name: (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
• InChIKey: GSWZMFDCPMPHDL-FZBBBUCASA-N
• INCHI: 1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1
• Molecular Weight: 716.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Furanoid lignans
      • Subclass Tetrahydrofuran lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: Not available
• Direct Parent: 7,7'-epoxylignans
• Alternative Parents: Dibenzylbutane lignans Dimethoxybenzenes Phenylpropanes Benzodioxoles Phenoxy compounds Anisoles Alkyl aryl ethers Tetrahydrofurans Secondary alcohols Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7,7p-epoxylignan - Dibenzylbutane lignan skeleton - Dimethoxybenzene - O-dimethoxybenzene - Benzodioxole - Phenylpropane - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tetrahydrofuran - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Acetal - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.
• External Descriptors: secondary alcohol - benzodioxoles - dimethoxybenzene - oxolanes - lignan

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: 716.800 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 14
• Exact Mass: 716.32 Da
• Monoisotopic Mass: 716.32 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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