About [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol (PubChem CID 164996879) has the molecular formula C132H206F2O25
and a molecular weight of 2231.07 g/mol. Its IUPAC name is [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol.
Frequently Asked Questions
What is the IUPAC name of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol?
The IUPAC name of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol (CID 164996879) is [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol.
What is the SMILES notation for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol?
The canonical SMILES for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol is CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC(C)=O)O1.CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@H]4C(C)(C)C(F)(F)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC(C)=O)O1.CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]23C)O1.CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1.
What is the InChIKey of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol?
The InChIKey is HRGFAWLRYQLEKV-WXNIRINHSA-N. The full InChI is InChI=1S/C36H54F2O7.C36H54O8.C30H50O5.C30H48O5/c1-20(39)42-23-17-25-32(9)18-24(43-21(2)40)28(33(10)12-11-26(45-33)30(6,7)44-22(3)41)31(32,8)13-14-34(25)19-35(34)15-16-36(37,38)29(4,5)27(23)35;1-20(37)41-23-17-25-33(9)18-24(42-21(2)38)29(34(10)13-12-27(44-34)31(6,7)43-22(3)39)32(33,8)15-16-35(25)19-36(35)14-11-26(40)30(4,5)28(23)36;2*1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h23-28H,11-19H2,1-10H3;23-25,27-29H,11-19H2,1-10H3;17-23,31-34H,8-16H2,1-7H3;17-19,21-23,31-32,34H,8-16H2,1-7H3/t23-,24-,25-,26-,27-,28-,31+,32-,33+,34-,35+;23-,24-,25-,27-,28-,29-,32+,33-,34+,35-,36+;17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+;17-,18-,19-,21-,22-,23-,26+,27-,28+,29-,30+/m0000/s1.
What are the key properties of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol?
[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol has a molecular weight of 2231.07 g/mol, XLogP of 22.86, 14 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol is sourced from PubChem (CID 164996879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).