Ingenol-5,20-acetonide - ≥98% , CAS No.77573-43-4

CAS: 77573-43-4 Cat. No.: I398799 Molecular Weight: 388.5 EC Number: 695-880-1

GRADE & PURITY ≥98%

Synonyms

MS-26453 | (6R)-6,6abeta,7abeta,8,9,12,12a,12bbeta-Octahydro-12alpha,12aalpha-dihydroxy-2,2,7,7,9beta,11-hexamethyl-7H-6beta,9abeta-methano-4H-cyclopenta[9,10]cyclopropa[5,6]cyclodeca[1,2-d]-1,3-dioxin-13-one | Ingenol 5,20-Acetonide | HY-N0869 | Ingenol-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MS-26453 | (6R)-6, 6abeta, 7abeta, 8, 9, 12, 12a, 12bbeta-Octahydro-12alpha, 12aalpha-dihydroxy-2, 2, 7, 7, 9beta, 11-hexamethyl-7H-6beta, 9abeta-methano-4H-cyclopenta[9, 10]cyclopropa[5, 6]cyclodeca[1, 2-d]-1, 3-dioxin-13-one | Ingenol 5, 20-Acetonide | HY-N0869 | Ingenol-

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CC2C(C2(C)C)C3C=C4COC(OC4C5(C1(C3=O)C=C(C5O)C)O)(C)C
• IUPAC Name: (1S,4S,6R,13S,14R,16R,18R)-4,5-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
• InChIKey: ONMDPPVVEFWDOD-VMUSEIHCSA-N
• INCHI: 1S/C23H32O5/c1-11-9-22-12(2)7-15-16(20(15,3)4)14(18(22)25)8-13-10-27-21(5,6)28-19(13)23(22,26)17(11)24/h8-9,12,14-17,19,24,26H,7,10H2,1-6H3/t12-,14+,15-,16+,17+,19-,22+,23?/m1/s1
• Isomeric SMILES: C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C4COC(O[C@H]4C5([C@@]1(C3=O)C=C([C@@H]5O)C)O)(C)C
• Molecular Weight: 388.5
• Reaxy-Rn: 29646281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29646281&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: 1,3-dioxanes Tertiary alcohols Secondary alcohols Ketones 1,2-diols Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ketal - Meta-dioxane - Tertiary alcohol - Secondary alcohol - Ketone - 1,2-diol - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aldehyde - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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: 388.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 388.225 Da
• Monoisotopic Mass: 388.225 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 823.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1