TL;DR: 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-, methyl ester,(2aR-(2aalpha,3beta,5beta(R*),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- (CAS 121212-30-4) is a chemical compound with molecular formula C34H46O9 and molecular weight 598.3142 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (2R)-2-methylbutanoate
Also Known As: 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-, methyl ester,(2aR-(2aalpha,3beta,5beta(R*),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))-, (2aR,3R,5S,5aR,6aR,8R,9aR,10aS,10bR,10cR)-3-(Acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2R)-2-methylbutanoate, 3-(Acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl 2-methylbutanoate
| Molecular Formula | C34H46O9 |
| Molecular Weight | 598.3142 g/mol |
| XLogP | 4.1 |
| Topological Polar Surface Area (TPSA) | 111.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 598.3142 Da |
| Heavy Atoms | 43 |
| Complexity | 1200.0 |
| SMILES | CC[C@@H](C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1(C([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C |
| InChIKey | SIEHUSRDVBNRGT-YIFLUAJNSA-N |
The XLogP value of 4.1 indicates that 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-, methyl ester,(2aR-(2aalpha,3beta,5beta(R*),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 111.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-, methyl ester,(2aR-(2aalpha,3beta,5beta(R*),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))-. Following Lipinski's Rule of Five, 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-, methyl ester,(2aR-(2aalpha,3beta,5beta(R*),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-, methyl ester,(2aR-(2aalpha,3beta,5beta(R*),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- is 121212-30-4.
The molecular formula of 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-, methyl ester,(2aR-(2aalpha,3beta,5beta(R*),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- is C34H46O9.
The molecular weight of 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-, methyl ester,(2aR-(2aalpha,3beta,5beta(R*),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- is 598.3142 g/mol.
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