6-Acetyl-7-deacetylforskolin - ≥98% , CAS No.64657-21-2

CAS: 64657-21-2 Cat. No.: A346744 Molecular Weight: 410.5 EC Number: 613-649-5

GRADE & PURITY ≥98%

Synonyms

SCHEMBL8240684 | Coleonol B | DTXSID20433992 | [(3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate | Isoforskolin, analytical standard | AKOS032948624 | Isofor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL8240684 | Coleonol B | DTXSID20433992 | [(3R, 4aR, 5S, 6S, 10S, 10aR, 10bS)-3-ethenyl-5, 10, 10b-trihydroxy-3, 4a, 7, 7, 10a-pentamethyl-1-oxo-5, 6, 6a, 8, 9, 10-hexahydro-2H-benzo[f]chromen-6-yl] acetate | Isoforskolin, analytical standard | AKOS032948624 | Isofor

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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(=O)OC1C2C(CCC(C2(C3(C(=O)CC(OC3(C1O)C)(C)C=C)O)C)O)(C)C
• IUPAC Name: [(3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate
• InChIKey: CLOQVZCSBYBUPB-VDCUXWMXSA-N
• INCHI: 1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16?,17-,19-,20-,21+,22-/m0/s1
• Isomeric SMILES: CC(=O)O[C@@H]1[C@@H]([C@@]2([C@](C(=O)C[C@](O2)(C)C=C)([C@@]3(C1C(CC[C@@H]3O)(C)C)C)O)C)O
• Molecular Weight: 410.5
• Reaxy-Rn: 57632290
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57632290&ln=

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: Naphthopyrans Naphthalenes Pyrans Oxanes Tertiary alcohols Secondary alcohols Ketones Cyclic alcohols and derivatives Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Polycyclic triterpenoid - Triterpenoid - Naphthopyran - Naphthalene - Pyran - Oxane - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Ketone - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Polyol - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organic oxide - 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: 410.500 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 410.23 Da
• Monoisotopic Mass: 410.23 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 747.000
• 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