TL;DR: 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dimethoxy-2a,5a,6a,7-tetramethyl-, methyl ester, (2aR-(2aalpha,3beta,5beta,5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- (CAS 121212-33-7) is a chemical compound with molecular formula C29H40O7 and molecular weight 500.2774 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-[(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-12,14-dimethoxy-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
Also Known As: 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dimethoxy-2a,5a,6a,7-tetramethyl-, methyl ester, (2aR-(2aalpha,3beta,5beta,5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))-, Methyl [(2aR,3R,5S,5aR,6aR,8R,9aR,10aS,10bR,10cR)-8-(furan-3-yl)-3,5-dimethoxy-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-6-yl]acetate, Methyl [8-(furan-3-yl)-3,5-dimethoxy-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-6-yl]acetate
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.2774 g/mol |
| XLogP | 2.7 |
| Topological Polar Surface Area (TPSA) | 76.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 500.2774 Da |
| Heavy Atoms | 36 |
| Complexity | 948.0 |
| SMILES | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2(C([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)OC)OC)C)CC(=O)OC)C |
| InChIKey | JVIHXERTOTYRTG-DSXXRUGQSA-N |
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dimethoxy-2a,5a,6a,7-tetramethyl-, methyl ester, (2aR-(2aalpha,3beta,5beta,5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))-. The TPSA of 76.4 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, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dimethoxy-2a,5a,6a,7-tetramethyl-, methyl ester, (2aR-(2aalpha,3beta,5beta,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, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dimethoxy-2a,5a,6a,7-tetramethyl-, methyl ester, (2aR-(2aalpha,3beta,5beta,5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- has 0 hydrogen bond donor(s) and 7 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, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dimethoxy-2a,5a,6a,7-tetramethyl-, methyl ester, (2aR-(2aalpha,3beta,5beta,5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- is 121212-33-7.
The molecular formula of 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dimethoxy-2a,5a,6a,7-tetramethyl-, methyl ester, (2aR-(2aalpha,3beta,5beta,5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- is C29H40O7.
The molecular weight of 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dimethoxy-2a,5a,6a,7-tetramethyl-, methyl ester, (2aR-(2aalpha,3beta,5beta,5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))- is 500.2774 g/mol.
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