Bms-955176 - ≥99% , CAS No.1392312-45-6

CAS: 1392312-45-6 Cat. No.: B1021554 Formula: C₄₂H₆₂N₂O₄S Molecular Weight: 691 PubChem CID: 60152109

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Product Properties

• ALogP: 6.5

Names and Identifiers

• Canonical Smiles: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NCCN7CCS(=O)(=O)CC7
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• InChIKey: XDMUFNNPLXHNKA-ZTESCHFWSA-N
• INCHI: 1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
• Isomeric SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NCCN7CCS(=O)(=O)CC7
• Alternate CAS: 1392312-45-6
• PubChem CID: 60152109
• MeSH Entry Terms: benzoic acid, 4-(17-((2-(1,1-dioxido-4-thiomorpholinyl)ethyl)amino)-28-norlupa-2,20(29)-dien-3-yl)-;BMS-955176;GSK3532795
• Molecular Weight: 691

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Azasteroids and derivatives Benzoic acids Benzoyl derivatives Thiomorpholines Sulfones Trialkylamines Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triterpenoid - 18-azasteroid - Azasteroid - Steroid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - 1,4-thiazinane - Benzenoid - Sulfone - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Amino acid - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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: 691.000 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 690.443 Da
• Monoisotopic Mass: 690.443 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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 ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1392312-45-6, the molecular formula is C42H62N2O4S, and the molecular weight is 691 g/mol. InChIKey XDMUFNNPLXHNKA-ZTESCHFWSA-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.