(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C146H266N20O30Si2 — CID 161289097

IUPAC(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESC/C=C/C[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OCCCCN2CCOCC2)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[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)N1C.CC[C@@H]1NC(=O)[C@H]([C@H](O[Si](C)(C)C)[C@H](C)CCO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCC[N+]2([O-])CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C74H134N10O14Si.C72H132N10O16Si/c1-28-30-33-50(13)65(98-99(25,26)27)64-67(88)76-56(29-2)71(92)77(18)53(16)69(90)82(23)63(54(17)97-37-32-31-34-84-35-38-96-39-36-84)61(86)44-55(48(9)10)70(91)78(19)57(40-45(3)4)60(85)43-51(14)66(87)75-52(15)68(89)79(20)58(41-46(5)6)72(93)80(21)59(42-47(7)8)73(94)81(22)62(49(11)12)74(95)83(64)24;1-27-54-69(91)75(17)51(15)67(89)80(22)61(52(16)97-35-29-28-31-82(95)32-36-96-37-33-82)59(85)42-53(46(8)9)68(90)76(18)55(38-43(2)3)58(84)41-49(13)64(86)73-50(14)66(88)77(19)56(39-44(4)5)70(92)78(20)57(40-45(6)7)71(93)79(21)60(47(10)11)72(94)81(23)62(65(87)74-54)63(48(12)30-34-83)98-99(24,25)26/h28,30,45-59,62-65H,29,31-44H2,1-27H3,(H,75,87)(H,76,88);43-57,60-63,83H,27-42H2,1-26H3,(H,73,86)(H,74,87)/b30-28+;/t50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,62+,63+,64+,65-;48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,60+,61+,62+,63-/m11/s1
InChIKeyVGCNKDIDRDEMIT-ZTSYDXETSA-N
MW2838.02 g/mol
LogP12.77
Rot. Bonds44

About (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 161289097) has the molecular formula C146H266N20O30Si2 and a molecular weight of 2838.02 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID161289097
Molecular FormulaC146H266N20O30Si2
Molecular Weight2838.02 g/mol
Exact Mass2835.94
IUPAC Name(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESC/C=C/C[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OCCCCN2CCOCC2)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[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)N1C.CC[C@@H]1NC(=O)[C@H]([C@H](O[Si](C)(C)C)[C@H](C)CCO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCC[N+]2([O-])CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C74H134N10O14Si.C72H132N10O16Si/c1-28-30-33-50(13)65(98-99(25,26)27)64-67(88)76-56(29-2)71(92)77(18)53(16)69(90)82(23)63(54(17)97-37-32-31-34-84-35-38-96-39-36-84)61(86)44-55(48(9)10)70(91)78(19)57(40-45(3)4)60(85)43-51(14)66(87)75-52(15)68(89)79(20)58(41-46(5)6)72(93)80(21)59(42-47(7)8)73(94)81(22)62(49(11)12)74(95)83(64)24;1-27-54-69(91)75(17)51(15)67(89)80(22)61(52(16)97-35-29-28-31-82(95)32-36-96-37-33-82)59(85)42-53(46(8)9)68(90)76(18)55(38-43(2)3)58(84)41-49(13)64(86)73-50(14)66(88)77(19)56(39-44(4)5)70(92)78(20)57(40-45(6)7)71(93)79(21)60(47(10)11)72(94)81(23)62(65(87)74-54)63(48(12)30-34-83)98-99(24,25)26/h28,30,45-59,62-65H,29,31-44H2,1-27H3,(H,75,87)(H,76,88);43-57,60-63,83H,27-42H2,1-26H3,(H,73,86)(H,74,87)/b30-28+;/t50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,62+,63+,64+,65-;48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,60+,61+,62+,63-/m11/s1
InChIKeyVGCNKDIDRDEMIT-ZTSYDXETSA-N
XLogP12.77
TPSA570.93 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds44
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002838.02
LogP ≤ 512.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Related Compounds

(5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide
CID 161174547
[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate
CID 160843783
(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 158137736
(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 160546648
bis(carbon dioxide);(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 158618350
(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate
CID 160923800
methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate
CID 162151858
(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 162114292
(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 158972594
(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzimidazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 159306675
[(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate
CID 153028199
(2S,5R,8R,11R,14R,17S,20R,23S,26R,29S,32S)-17-ethyl-20-(hydroxymethyl)-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;(2S,5R,8R,11R,14R,17S,20R,23S,26R,29S,32S)-17-ethyl-20-(hydroxymethyl)-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 157077227

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 161289097) is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C/C=C/C[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OCCCCN2CCOCC2)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[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)N1C.CC[C@@H]1NC(=O)[C@H]([C@H](O[Si](C)(C)C)[C@H](C)CCO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCC[N+]2([O-])CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is VGCNKDIDRDEMIT-ZTSYDXETSA-N. The full InChI is InChI=1S/C74H134N10O14Si.C72H132N10O16Si/c1-28-30-33-50(13)65(98-99(25,26)27)64-67(88)76-56(29-2)71(92)77(18)53(16)69(90)82(23)63(54(17)97-37-32-31-34-84-35-38-96-39-36-84)61(86)44-55(48(9)10)70(91)78(19)57(40-45(3)4)60(85)43-51(14)66(87)75-52(15)68(89)79(20)58(41-46(5)6)72(93)80(21)59(42-47(7)8)73(94)81(22)62(49(11)12)74(95)83(64)24;1-27-54-69(91)75(17)51(15)67(89)80(22)61(52(16)97-35-29-28-31-82(95)32-36-96-37-33-82)59(85)42-53(46(8)9)68(90)76(18)55(38-43(2)3)58(84)41-49(13)64(86)73-50(14)66(88)77(19)56(39-44(4)5)70(92)78(20)57(40-45(6)7)71(93)79(21)60(47(10)11)72(94)81(23)62(65(87)74-54)63(48(12)30-34-83)98-99(24,25)26/h28,30,45-59,62-65H,29,31-44H2,1-27H3,(H,75,87)(H,76,88);43-57,60-63,83H,27-42H2,1-26H3,(H,73,86)(H,74,87)/b30-28+;/t50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,62+,63+,64+,65-;48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,60+,61+,62+,63-/m11/s1.
What are the key properties of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 2838.02 g/mol, XLogP of 12.77, 44 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-9-[(E,1R,2R)-2-methyl-1-trimethylsilyloxyhex-4-enyl]-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-4-hydroxy-2-methyl-1-trimethylsilyloxybutyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 161289097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).