CAS 210108-88-6

(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,8,13-Tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-6-yl 2-methylpropanoate

Description:

The chemical substance with the name "(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,8,13-Tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-6-yl 2-methylpropanoate" and CAS number "210108-88-6" is a complex organic compound characterized by its intricate stereochemistry and multiple functional groups. It features several acetoxy and benzoyloxy moieties, indicating potential reactivity and solubility in organic solvents. The presence of multiple stereocenters suggests that it may exhibit specific optical activity, which can influence its biological interactions. The compound's structure includes a dodecahydro framework, which contributes to its rigidity and may affect its conformational properties. Additionally, the presence of a methylene group and various methyl groups indicates potential for hydrophobic interactions. Overall, this substance is likely to be of interest in fields such as medicinal chemistry or natural product synthesis, where its unique structural features could be leveraged for specific applications.

Formula: C₃₉H₅₂O₁₄

InChI: InChI=1S/C39H52O14/c1-20(2)35(45)51-31-22(4)30(48-23(5)40)28-33(52-36(46)27-15-13-12-14-16-27)38(11,53-26(8)43)19-39(28,47)32(49-24(6)41)21(3)17-18-37(9,10)34(29(31)44)50-25(7)42/h12-18,20-21,28-34,44,47H,4,19H2,1-3,5-11H3/b18-17+/t21-,28-,29+,30-,31-,32-,33+,34+,38+,39+/m0/s1

InChI key: InChIKey=WITHKWWZWFNDND-WZUBBBPASA-N

SMILES: O(C(=O)C1=CC=CC=C1)[C@@H]2[C@]3([C@@](O)([C@@H](OC(C)=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H](OC(C(C)C)=O)C(=C)[C@@H]3OC(C)=O)C[C@]2(OC(C)=O)C)[H]

Synonyms:

• (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,8,13-Tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-6-yl 2-methylpropanoate
• Propanoic acid, 2-methyl-, (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,8,13-tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-6-yl ester
• Jatrophane 4

Propanoic acid, 2-methyl-, (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,8,13-tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-6-yl ester

CAS: 210108-88-6

Formula: C₃₉H₅₂O₁₄

Purity: 95.0%

Molecular weight: 744.8218

Ref: IN-DA002KL5

Jatrophane 4

CAS: 210108-88-6

Jatrophane 4 & 3, with EC50 of 0.36 & 0.43 µg/cm², deter cotton bollworm.

Formula: C₃₉H₅₂O₁₄

Purity: 98%

Color and Shape: Solid

Molecular weight: 744.831

Ref: TM-TN2728

Jatrophane 4

CAS: 210108-88-6

Jatrophane 4 is a diterpenoid compound, which is derived from the plant species in the Euphorbiaceae family. This plant source is well-recognized for producing a variety of bioactive diterpenoids with diverse biological activities. Jatrophane 4 demonstrates its mode of action primarily through the inhibition of the P-glycoprotein (P-gp) efflux pump. This activity is significant because P-gp is often associated with the development of multidrug resistance in cancer cells.

Formula: C₃₉H₅₂O₁₄

Purity: Min. 95%

Molecular weight: 744.8 g/mol

Ref: 3D-KIA10888