Tpi-287 - ≥99% , CAS No.849213-15-6

CAS: 849213-15-6 Cat. No.: T1237330 Molecular Weight: 870

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

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: CC1=C2[C@@H]([C@H]3[C@@]4([C@H](C[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)OC(O3)C=C)C)OC(=O)C
• IUPAC Name: [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
• InChIKey: FDTAUJJRHBRHIJ-FDJAAIFISA-N
• INCHI: 1S/C46H63NO15/c1-13-32-58-30-20-31-45(22-55-31,61-26(6)49)36-38(60-39(51)27-17-15-14-16-18-27)46(54)21-29(57-40(52)34(50)28(19-23(2)3)47-41(53)62-42(7,8)9)24(4)33(43(46,10)11)35(56-25(5)48)37(59-32)44(30,36)12/h13-18,23,28-32,34-38,50,54H,1,19-22H2,2-12H3,(H,47,53)/t28-,29-,30-,31+,32?,34+,35-,36-,37-,38-,44+,45-,46+/m0/s1
• Molecular Weight: 870

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Fatty acid esters 1,3-dioxanes Monosaccharides Tertiary alcohols Carbamate esters Secondary alcohols Oxetanes Organic carbonic acids and derivatives Carboxylic acid esters Oxacyclic compounds Acetals Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Meta-dioxane - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Fatty acyl - Tertiary alcohol - Carbamic acid ester - Secondary alcohol - Oxetane - Carbonic acid derivative - Carboxylic acid ester - Oxacycle - Acetal - Organoheterocyclic compound - Ether - Dialkyl ether - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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: 870.000 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 17
• Exact Mass: 869.42 Da
• Monoisotopic Mass: 869.42 Da
• Topological Polar Surface Area: 212.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1800.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1