CID 14021529 - ≥98% , CAS No.115404-57-4

CAS: 115404-57-4 Cat. No.: C941996 PubChem CID: 14021529

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
• IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• InChIKey: GKQMMZUXYRXFOH-QBLSGNHRSA-N
• INCHI: 1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
• Isomeric SMILES: C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
• Alternate CAS: 115404-57-4
• PubChem CID: 14021529
• MeSH Entry Terms: niloticin

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: Cholesterols and derivatives Monohydroxy bile acids, alcohols and derivatives Hydroxysteroids 3-oxo-5-alpha-steroids 3-oxo delta-7-steroids Delta-7-steroids Secondary alcohols Cyclic ketones Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Cholesterol-skeleton - Cholestane-skeleton - Hydroxy bile acid, alcohol, or derivatives - 23-hydroxysteroid - Monohydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - 3-oxo-delta-7-steroid - 3-oxosteroid - 3-oxo-5-alpha-steroid - Hydroxysteroid - Oxosteroid - Delta-7-steroid - Steroid - Ketone - Cyclic ketone - Secondary alcohol - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Oxacycle - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aliphatic 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: 456.700 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 456.36 Da
• Monoisotopic Mass: 456.36 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 870.000
• 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