tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C166H232N2O26Si5 — CID 159883325

IUPACtert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C1C[C@@H]2/C=C/C(O)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)[C@@H]3C.C=C1C[C@@H]2/C=C/C(O[Si](CC)(CC)CC)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)[C@@H]3C
InChIInChI=1S/C86H123NO13Si3.C80H109NO13Si2/c1-19-101(20-2,21-3)98-64-43-42-61-49-57(5)71(90-61)46-44-62-48-56(4)58(6)74(91-62)54-75-70(59(7)73(93-75)53-65-55-87(86(17,18)96-65)82(89)97-83(8,9)10)51-60(88)50-63-45-47-72-77(92-63)81(100-103(85(14,15)16,68-38-30-24-31-39-68)69-40-32-25-33-41-69)80-79(94-72)78(76(52-64)95-80)99-102(84(11,12)13,66-34-26-22-27-35-66)67-36-28-23-29-37-67;1-50-42-57-38-40-65-51(2)43-56(85-65)37-36-54(82)46-70-72(93-95(78(8,9)10,60-28-20-16-21-29-60)61-30-22-17-23-31-61)73-74(90-70)75(94-96(79(11,12)13,62-32-24-18-25-33-62)63-34-26-19-27-35-63)71-66(89-73)41-39-58(87-71)44-55(83)45-64-53(4)67(88-69(64)48-68(86-57)52(50)3)47-59-49-81(80(14,15)91-59)76(84)92-77(5,6)7/h22-43,56,59,61-65,70-81H,5-6,19-21,44-55H2,1-4,7-18H3;16-37,50,53-54,56-59,64-75,82H,2-3,38-49H2,1,4-15H3/b43-42+;37-36+/t56-,59-,61+,62+,63?,64?,65+,70-,71?,72+,73-,74-,75?,76-,77+,78+,79+,80-,81+;50-,53-,54?,56+,57+,58?,59+,64-,65?,66+,67-,68-,69?,70-,71+,72+,73+,74-,75+/m11/s1
InChIKeyNTUTULJSVXGYFR-PTWSGCMVSA-N
MW2812.10 g/mol
LogP28.32
Rot. Bonds25

About tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 159883325) has the molecular formula C166H232N2O26Si5 and a molecular weight of 2812.10 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID159883325
Molecular FormulaC166H232N2O26Si5
Molecular Weight2812.10 g/mol
Exact Mass2809.57
IUPAC Nametert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C1C[C@@H]2/C=C/C(O)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)[C@@H]3C.C=C1C[C@@H]2/C=C/C(O[Si](CC)(CC)CC)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)[C@@H]3C
InChIInChI=1S/C86H123NO13Si3.C80H109NO13Si2/c1-19-101(20-2,21-3)98-64-43-42-61-49-57(5)71(90-61)46-44-62-48-56(4)58(6)74(91-62)54-75-70(59(7)73(93-75)53-65-55-87(86(17,18)96-65)82(89)97-83(8,9)10)51-60(88)50-63-45-47-72-77(92-63)81(100-103(85(14,15)16,68-38-30-24-31-39-68)69-40-32-25-33-41-69)80-79(94-72)78(76(52-64)95-80)99-102(84(11,12)13,66-34-26-22-27-35-66)67-36-28-23-29-37-67;1-50-42-57-38-40-65-51(2)43-56(85-65)37-36-54(82)46-70-72(93-95(78(8,9)10,60-28-20-16-21-29-60)61-30-22-17-23-31-61)73-74(90-70)75(94-96(79(11,12)13,62-32-24-18-25-33-62)63-34-26-19-27-35-63)71-66(89-73)41-39-58(87-71)44-55(83)45-64-53(4)67(88-69(64)48-68(86-57)52(50)3)47-59-49-81(80(14,15)91-59)76(84)92-77(5,6)7/h22-43,56,59,61-65,70-81H,5-6,19-21,44-55H2,1-4,7-18H3;16-37,50,53-54,56-59,64-75,82H,2-3,38-49H2,1,4-15H3/b43-42+;37-36+/t56-,59-,61+,62+,63?,64?,65+,70-,71?,72+,73-,74-,75?,76-,77+,78+,79+,80-,81+;50-,53-,54?,56+,57+,58?,59+,64-,65?,66+,67-,68-,69?,70-,71+,72+,73+,74-,75+/m11/s1
InChIKeyNTUTULJSVXGYFR-PTWSGCMVSA-N
XLogP28.32
TPSA288.82 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002812.10
LogP ≤ 528.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Analyze tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 160966438
tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane
CID 158072399
(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one
CID 158744455
[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
CID 157169281
(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
CID 58077733
tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 130177293
(1R,2S,3S,4R,5S,11S,14S,19R,23S,25R,26R,27R,34S)-5-[tert-butyl(dimethyl)silyl]oxy-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-19,26-dimethyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione
CID 58077660
(1S,2S,4R,5S,6R,9E,14S,19R,21R,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-ene-8,29-dione
CID 122545151
(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 158379173
(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 58077692
(1R,3S,5R,6R,7S,11R,14S,15S,16S,17R,18S,19S,20E,22R,25S,28S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
CID 171370931
(3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 130354957

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 159883325) is tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C1C[C@@H]2/C=C/C(O)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)[C@@H]3C.C=C1C[C@@H]2/C=C/C(O[Si](CC)(CC)CC)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)[C@@H]3C.
What is the InChIKey of tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NTUTULJSVXGYFR-PTWSGCMVSA-N. The full InChI is InChI=1S/C86H123NO13Si3.C80H109NO13Si2/c1-19-101(20-2,21-3)98-64-43-42-61-49-57(5)71(90-61)46-44-62-48-56(4)58(6)74(91-62)54-75-70(59(7)73(93-75)53-65-55-87(86(17,18)96-65)82(89)97-83(8,9)10)51-60(88)50-63-45-47-72-77(92-63)81(100-103(85(14,15)16,68-38-30-24-31-39-68)69-40-32-25-33-41-69)80-79(94-72)78(76(52-64)95-80)99-102(84(11,12)13,66-34-26-22-27-35-66)67-36-28-23-29-37-67;1-50-42-57-38-40-65-51(2)43-56(85-65)37-36-54(82)46-70-72(93-95(78(8,9)10,60-28-20-16-21-29-60)61-30-22-17-23-31-61)73-74(90-70)75(94-96(79(11,12)13,62-32-24-18-25-33-62)63-34-26-19-27-35-63)71-66(89-73)41-39-58(87-71)44-55(83)45-64-53(4)67(88-69(64)48-68(86-57)52(50)3)47-59-49-81(80(14,15)91-59)76(84)92-77(5,6)7/h22-43,56,59,61-65,70-81H,5-6,19-21,44-55H2,1-4,7-18H3;16-37,50,53-54,56-59,64-75,82H,2-3,38-49H2,1,4-15H3/b43-42+;37-36+/t56-,59-,61+,62+,63?,64?,65+,70-,71?,72+,73-,74-,75?,76-,77+,78+,79+,80-,81+;50-,53-,54?,56+,57+,58?,59+,64-,65?,66+,67-,68-,69?,70-,71+,72+,73+,74-,75+/m11/s1.
What are the key properties of tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 2812.10 g/mol, XLogP of 28.32, 25 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,11R,17S,19R,21R,25R,26R,27R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-8-hydroxy-19,26-dimethyl-13,20-dimethylidene-29-oxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 159883325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).