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CAS 4701-54-6

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(5aR,5bS,8S,9R,11aS,11bR,12R,13aS)-9,12-dihydroxy-5a,8,11a,14-tetramethyl-2-(4-methylpent-3-en-1-yl)-5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1,5-methanophenanthro[1,2-c]oxepin-3(5H)-one

Description:
The chemical substance with the name "(5aR,5bS,8S,9R,11aS,11bR,12R,13aS)-9,12-dihydroxy-5a,8,11a,14-tetramethyl-2-(4-methylpent-3-en-1-yl)-5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1,5-methanophenanthro[1,2-c]oxepin-3(5H)-one" and CAS number "4701-54-6" is a complex organic compound characterized by its intricate stereochemistry and multiple functional groups. It features a tetradecahydro structure, indicating a saturated hydrocarbon framework with numerous chiral centers, which contributes to its potential biological activity. The presence of hydroxyl groups suggests it may exhibit polar characteristics, enhancing its solubility in polar solvents. The compound's structure includes a methanophenanthro-oxepin core, which is indicative of potential pharmacological properties, possibly related to natural products or synthetic analogs. Its specific stereochemistry may influence its interactions with biological targets, making it of interest in medicinal chemistry. Overall, this compound exemplifies the complexity and diversity found in organic molecules, particularly those with potential therapeutic applications.
Formula:C29H44O4
InChI:InChI=1/C29H44O4/c1-15(2)8-7-9-18-24-17(4)26(33-27(18)32)29(6)20-11-10-19-16(3)22(30)12-13-28(19,5)25(20)23(31)14-21(24)29/h8,16-17,19-23,25-26,30-31H,7,9-14H2,1-6H3/t16-,17?,19?,20-,21-,22+,23+,25-,26?,28-,29+/m0/s1
InChI key:WESBIDUQKXCXGS-XEVGSQSQSA-N
SMILES:C[C@@H]1[C@@H](CC[C@]2(C1CC[C@]3([C@H]2[C@@H](C[C@@H]4[C@@]3(C[C@H]5C4=C(C(=O)O5)CCC=C(C)C)C)O)C)C)O
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