16-Oxoalisol A - ≥98% , CAS No.124515-98-6

CAS: 124515-98-6 Cat. No.: O1242286 PubChem CID: 9983614

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CC(CC(C(C(C)(C)O)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1=O)C)C)(C)C)C)O

IUPAC Name

(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

InChIKey

CUDQRGCYJUHPER-KXVAGGRESA-N

INCHI

1S/C30H48O6/c1-16(13-19(32)25(35)27(4,5)36)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32,35-36H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1

Isomeri SMILES

C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(C)C)C)O

PubChem CID

9983614

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: 3-oxo-5-alpha-steroids 16-oxosteroids 11-beta-hydroxysteroids Tertiary alcohols Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 25-hydroxysteroid - 24-hydroxysteroid - 23-hydroxysteroid - 3-oxosteroid - Hydroxysteroid - 16-oxosteroid - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - 3-oxo-5-alpha-steroid - Steroid - Tertiary alcohol - Cyclic alcohol - Ketone - Secondary alcohol - Cyclic ketone - Polyol - Carbonyl group - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aliphatic homopolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 504.700 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 504.345 Da
• Monoisotopic Mass: 504.345 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 980.000
• 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