Taccalonolide B - ≥99% , CAS No.108885-69-4

CAS: 108885-69-4 Cat. No.: T1025100 PubChem CID: 56662029

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: CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C
• IUPAC Name: [(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14-diacetyloxy-3,22,25-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl] acetate
• InChIKey: FFQOXBQSZPYHSA-MPOUNFKCSA-N
• INCHI: 1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-22,24-29,39-40,42H,10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22+,24-,25-,26+,27+,28+,29+,31+,32-,33+,34-/m1/s1
• Isomeric SMILES: C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C
• Alternate CAS: 108885-69-4
• PubChem CID: 56662029

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: Withanolides and derivatives
• Alternative Parents: Steroid esters 6-oxosteroids 7-hydroxysteroids Tetracarboxylic acids and derivatives Oxepanes Tetrahydrofurans Tertiary alcohols Enol esters Secondary alcohols Cyclic alcohols and derivatives Ketones Lactones Epoxides Oxacyclic compounds Polyols Dialkyl ethers Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Withanolide-skeleton - Steroid ester - 15-hydroxysteroid - Hydroxysteroid - Oxosteroid - 6-oxosteroid - 7-hydroxysteroid - Tetracarboxylic acid or derivatives - Oxepane - Cyclic alcohol - Enol ester - Tertiary alcohol - Tetrahydrofuran - Secondary alcohol - Carboxylic acid ester - Ketone - Lactone - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Oxacycle - Polyol - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.
• 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: 660.700 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 660.278 Da
• Monoisotopic Mass: 660.278 Da
• Topological Polar Surface Area: 195.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1510.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 18
• 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