14,15beta-Dihydroxyklaineanone - ≥98% , CAS No.137359-82-1

CAS: 137359-82-1 Cat. No.: B997451 PubChem CID: 10883790

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C(C(C2C3(C(CC4C2(C1(C(C(=O)O4)O)O)C)C(=CC(=O)C3O)C)C)O)O
• IUPAC Name: (1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
• InChIKey: NWNMAVFXIRDAPM-RELKVJPISA-N
• INCHI: 1S/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h5,8-9,11-16,22-25,27H,6H2,1-4H3/t8-,9-,11+,12+,13-,14+,15+,16-,18-,19+,20-/m0/s1
• Isomeric SMILES: C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@]1([C@H](C(=O)O4)O)O)C)C(=CC(=O)[C@H]3O)C)C)O)O
• PubChem CID: 10883790

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Quassinoids
• Alternative Parents: Triterpenoids Naphthopyrans Naphthalenes Delta valerolactones Cyclohexenones Pyrans Oxanes Tertiary alcohols Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Polycyclic triterpenoid - Triterpenoid - C-20 quassinoid skeleton - Quassinoid - Naphthopyran - Naphthalene - Delta valerolactone - Cyclohexenone - Delta_valerolactone - Oxane - Pyran - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Ketone - Lactone - Cyclic ketone - Secondary alcohol - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Polyol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional 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: 396.400 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 396.178 Da
• Monoisotopic Mass: 396.178 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 778.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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