About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane (PubChem CID 160765232) has the molecular formula C136H212B2N2O36
and a molecular weight of 2472.79 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane.
Frequently Asked Questions
What is the IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane?
The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane (CID 160765232) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane.
What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane?
The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane is C.C.CC(O)CC(C)(C)O.CC1CC(C)(C)OB(c2ccccc2)O1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COB(c4ccccc4)OC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.
What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane?
The InChIKey is RYPFNZGPETVNQC-GRSXDLCRSA-N. The full InChI is InChI=1S/C61H88BNO16.C55H85NO16.C12H17BO2.C6H14O2.2CH4/c1-38-19-13-11-14-20-40(3)51(72-8)34-46-27-25-43(6)61(71,79-46)56(67)57(68)63-30-18-17-23-47(63)58(69)77-52(35-49(65)39(2)24-28-48(64)55(74-10)54(66)42(5)31-38)41(4)32-44-26-29-50(53(33-44)73-9)78-59(70)60(7)36-75-62(76-37-60)45-21-15-12-16-22-45;1-33-16-12-11-13-17-35(3)45(67-8)29-40-22-20-38(6)55(66,72-40)50(62)51(63)56-25-15-14-18-41(56)52(64)70-46(30-43(60)34(2)19-23-42(59)49(69-10)48(61)37(5)26-33)36(4)27-39-21-24-44(47(28-39)68-9)71-53(65)54(7,31-57)32-58;1-10-9-12(2,3)15-13(14-10)11-7-5-4-6-8-11;1-5(7)4-6(2,3)8;;/h11-16,19-22,24,28,38-39,41-44,46-48,50-53,55,64,71H,17-18,23,25-27,29-37H2,1-10H3;11-13,16-17,19,23,33-34,36-42,44-47,49,57-59,66H,14-15,18,20-22,24-32H2,1-10H3;4-8,10H,9H2,1-3H3;5,7-8H,4H2,1-3H3;2*1H4/b14-11?,19-13+,28-24-,40-20?;13-11?,16-12+,23-19-,35-17?;;;;/t38-,39-,41-,42-,43-,44+,46+,47+,48-,50-,51+,52+,53-,55-,61-;33-,34-,36-,37-,38-,39+,40+,41+,42-,44-,45+,46+,47-,49-,55-;;;;/m11..../s1.
What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane?
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane has a molecular weight of 2472.79 g/mol, XLogP of 15.91, 22 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate;methane;2-methylpentane-2,4-diol;4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane is sourced from PubChem (CID 160765232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).