About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 158400513) has the molecular formula C118H190N2O34
and a molecular weight of 2180.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate.
Frequently Asked Questions
What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 158400513) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is C=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@H](C)N(C)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(=O)CCc3ccccc3)C[C@@H]2C)[C@@H]1O.C=C1C[C@@H](C)O[C@@H](O[C@H]2C(C)C[C@](C)(OC(=O)CCc3ccccc3)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@H](C)N(C)C[C@H](C)O3)[C@@H]2C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is GYAWLVCGKMRXMY-GWYBKTNSSA-N. The full InChI is InChI=1S/2C59H95NO17/c2*1-31(2)25-45(62)73-51-39(10)50(34(5)30-69-58-54(68-17)53(67-16)48(64)42(13)72-58)75-56(66)41(12)52(74-46-27-35(6)60(15)29-37(8)70-46)38(9)49(76-57-47(63)32(3)26-36(7)71-57)33(4)28-59(14,55(65)40(51)11)77-44(61)24-23-43-21-19-18-20-22-43/h2*18-22,31,33-42,46-54,57-58,63-64H,3,23-30H2,1-2,4-17H3/t33?,34-,35+,36+,37-,38+,39-,40+,41+,42+,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,59-;33-,34-,35-,36+,37-,38+,39-,40+,41+,42+,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,59-/m00/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 2180.80 g/mol, XLogP of 14.02, 34 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 158400513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).