[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane
C209H394N32O41SSi3 — CID 161317096
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane
SMILESC.C.C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCOS(C)(=O)=O)C(=O)N[C@H](CC)C(=O)N1C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC=O)C(=O)N[C@H](CC)C(=O)N1C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO)C(=O)N[C@H](CC)C(=O)N1C
InChIInChI=1S/C70H130N10O15SSi.C68H127N11O13Si.C68H125N11O13Si.3CH4/c1-31-49-64(86)74(21)50(32-2)65(87)75(22)52(36-41(5)6)61(83)73-56(44(11)12)68(90)76(23)51(35-40(3)4)60(82)71-48(17)55(81)39-47(16)63(85)77(24)53(37-42(7)8)66(88)78(25)54(38-43(9)10)67(89)79(26)57(45(13)14)69(91)80(27)58(62(84)72-49)59(95-97(29,30)70(18,19)20)46(15)33-34-94-96(28,92)93;2*1-30-47-62(86)73(21)48(31-2)63(87)74(22)50(35-39(5)6)59(83)72-53(42(11)12)66(90)75(23)49(34-38(3)4)58(82)69-45(16)57(81)70-46(17)61(85)76(24)51(36-40(7)8)64(88)77(25)52(37-41(9)10)65(89)78(26)54(43(13)14)67(91)79(27)55(60(84)71-47)56(44(15)32-33-80)92-93(28,29)68(18,19)20;;;/h40-54,56-59H,31-39H2,1-30H3,(H,71,82)(H,72,84)(H,73,83);38-56,80H,30-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83);33,38-56H,30-32,34-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83);3*1H4/t46-,47+,48-,49-,50-,51-,52+,53-,54-,56-,57-,58-,59+;2*44-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56+;;;/m111.../s1
InChIKeyVJQHJTBRHYNQFR-ZLFPKXBGSA-N
MW4127.96 g/mol
LogP19.67
Rot. Bonds56
About [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane
[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane (PubChem CID 161317096) has the molecular formula C209H394N32O41SSi3 and a molecular weight of 4127.96 g/mol. Its IUPAC name is [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane.
Molecular Properties
| Compound Name | [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane |
|---|---|
| PubChem CID | 161317096 |
| Molecular Formula | C209H394N32O41SSi3 |
| Molecular Weight | 4127.96 g/mol |
| Exact Mass | 4124.88 |
| IUPAC Name | [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane |
| SMILES | C.C.C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCOS(C)(=O)=O)C(=O)N[C@H](CC)C(=O)N1C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC=O)C(=O)N[C@H](CC)C(=O)N1C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO)C(=O)N[C@H](CC)C(=O)N1C |
| InChI | InChI=1S/C70H130N10O15SSi.C68H127N11O13Si.C68H125N11O13Si.3CH4/c1-31-49-64(86)74(21)50(32-2)65(87)75(22)52(36-41(5)6)61(83)73-56(44(11)12)68(90)76(23)51(35-40(3)4)60(82)71-48(17)55(81)39-47(16)63(85)77(24)53(37-42(7)8)66(88)78(25)54(38-43(9)10)67(89)79(26)57(45(13)14)69(91)80(27)58(62(84)72-49)59(95-97(29,30)70(18,19)20)46(15)33-34-94-96(28,92)93;2*1-30-47-62(86)73(21)48(31-2)63(87)74(22)50(35-39(5)6)59(83)72-53(42(11)12)66(90)75(23)49(34-38(3)4)58(82)69-45(16)57(81)70-46(17)61(85)76(24)51(36-40(7)8)64(88)77(25)52(37-41(9)10)65(89)78(26)54(43(13)14)67(91)79(27)55(60(84)71-47)56(44(15)32-33-80)92-93(28,29)68(18,19)20;;;/h40-54,56-59H,31-39H2,1-30H3,(H,71,82)(H,72,84)(H,73,83);38-56,80H,30-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83);33,38-56H,30-32,34-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83);3*1H4/t46-,47+,48-,49-,50-,51-,52+,53-,54-,56-,57-,58-,59+;2*44-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56+;;;/m111.../s1 |
| InChIKey | VJQHJTBRHYNQFR-ZLFPKXBGSA-N |
| XLogP | 19.67 |
| TPSA | 872.04 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 286 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4127.96 |
| LogP ≤ 5 | 19.67 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 41 |
Frequently Asked Questions
What is the IUPAC name of [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane?
The IUPAC name of [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane (CID 161317096) is [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane.
What is the SMILES notation for [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane?
The canonical SMILES for [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane is C.C.C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCOS(C)(=O)=O)C(=O)N[C@H](CC)C(=O)N1C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC=O)C(=O)N[C@H](CC)C(=O)N1C.CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO)C(=O)N[C@H](CC)C(=O)N1C.
What is the InChIKey of [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane?
The InChIKey is VJQHJTBRHYNQFR-ZLFPKXBGSA-N. The full InChI is InChI=1S/C70H130N10O15SSi.C68H127N11O13Si.C68H125N11O13Si.3CH4/c1-31-49-64(86)74(21)50(32-2)65(87)75(22)52(36-41(5)6)61(83)73-56(44(11)12)68(90)76(23)51(35-40(3)4)60(82)71-48(17)55(81)39-47(16)63(85)77(24)53(37-42(7)8)66(88)78(25)54(38-43(9)10)67(89)79(26)57(45(13)14)69(91)80(27)58(62(84)72-49)59(95-97(29,30)70(18,19)20)46(15)33-34-94-96(28,92)93;2*1-30-47-62(86)73(21)48(31-2)63(87)74(22)50(35-39(5)6)59(83)72-53(42(11)12)66(90)75(23)49(34-38(3)4)58(82)69-45(16)57(81)70-46(17)61(85)76(24)51(36-40(7)8)64(88)77(25)52(37-41(9)10)65(89)78(26)54(43(13)14)67(91)79(27)55(60(84)71-47)56(44(15)32-33-80)92-93(28,29)68(18,19)20;;;/h40-54,56-59H,31-39H2,1-30H3,(H,71,82)(H,72,84)(H,73,83);38-56,80H,30-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83);33,38-56H,30-32,34-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83);3*1H4/t46-,47+,48-,49-,50-,51-,52+,53-,54-,56-,57-,58-,59+;2*44-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56+;;;/m111.../s1.
What are the key properties of [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane?
[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane has a molecular weight of 4127.96 g/mol, XLogP of 19.67, 56 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32S)-14,17-diethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]-3-methylbutyl] methanesulfonate;(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5R,8R,11S,14R,17R,20R,23R,26R,29R,32R)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal;(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane is sourced from PubChem (CID 161317096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161317096 — identifiers, structure, computed properties (public domain)
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