Rhodojaponin II - ≥98% , CAS No.26116-89-2

CAS: 26116-89-2 Cat. No.: R664576 Molecular Weight: 410.5 PubChem CID: 198051

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
• IUPAC Name: (4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl) acetate
• InChIKey: FJISLLRXVSQIES-UHFFFAOYSA-N
• INCHI: 1S/C22H34O7/c1-10(23)28-13-8-21-9-19(4,25)11(16(21)24)6-7-12(21)20(5,26)15-14-17(29-14)18(2,3)22(13,15)27/h11-17,24-27H,6-9H2,1-5H3
• Isomeric SMILES: CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
• PubChem CID: 198051
• Molecular Weight: 410.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Grayanoids
• Alternative Parents: Oxanes Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Grayanoid - Oxane - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Polyol - Oxacycle - Organoheterocyclic compound - Alcohol - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as grayanoids. These are diterpenoids containing a skeleton based on or derived from the ent-kaurane moiety. Grayanoids usually possess either one of the grayanane, the 2,4-seco-grayanane, the 9,10-seco-grayanane, the 1,5-seco-grayanane, the kalmane, or the leucothane skeleton. Some derivatives also include the 1,5-seco-kalmane skeleton.
• 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: 410.500 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 410.23 Da
• Monoisotopic Mass: 410.23 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 768.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 11
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1