Tanshinlactone - ≥98% , CAS No.105351-70-0

CAS: 105351-70-0 Cat. No.: T1339719 PubChem CID: 5321617

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1=C2C=CC3=C(C2=CC=C1)C(=O)OC4=C3OC=C4C

IUPAC Name

6,14-dimethyl-12,16-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-17-one

InChIKey

VDYMGLBSIBHGCP-UHFFFAOYSA-N

INCHI

1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-14(12)17(18)20-15-10(2)8-19-16(13)15/h3-8H,1-2H3

Isomeric SMILES

CC1=C2C=CC3=C(C2=CC=C1)C(=O)OC4=C3OC=C4C

PubChem CID

5321617

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Oxasteroids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Oxasteroids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinlactones and derivatives
• Alternative Parents: Naphthopyrans Isocoumarins and derivatives Naphthalenes 2-benzopyrans Pyranones and derivatives Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tanshinlactone skeleton - Naphthopyran - Isocoumarin - Benzopyran - Naphthalene - 2-benzopyran - Pyranone - Benzenoid - Pyran - Furan - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tanshinlactones and derivatives. These are oxasteroids with a structure containing an C-17 steroid skeleton, with two oxygen atoms replacing carbon atoms, and one C=O group. They all have one nitrogen atom at the 15-position. Some tanshinlactones have the second oxygen atom at the 11-position and a C=O group at the 12-position. Others have the second oxygen atom at the 12-position and a C=O group at the 11-position.
• 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: 264.270 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 264.079 Da
• Monoisotopic Mass: 264.079 Da
• Topological Polar Surface Area: 39.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 407.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105351-70-0. InChIKey VDYMGLBSIBHGCP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.