[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate

C136H228I2O25Si6 — CID 159965648

IUPAC[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate
SMILESC=C1[C@H](C)C[C@H]2CC[C@@H]3O[C@@H](CCC(OC(=O)c4ccccc4)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@H]5CCC(CC(=O)C[C@@H]6[C@@H](C)[C@@H](C[C@H](C)CC)O[C@H]6C[C@H]1O)O[C@@H]5[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[Si](C)(C)C(C)(C)C)C[C@]3(CI)O2.C=C1[C@H](C)C[C@H]2CC[C@@H]3O[C@@H](CCC(OC(=O)c4ccccc4)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@H]5CCC(CC(=O)C[C@@H]6[C@@H](C)[C@@H](C[C@H](C)CC)O[C@H]6C[C@H]1OC(C)=O)O[C@@H]5[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[Si](C)(C)C(C)(C)C)C[C@]3(CI)O2
InChIInChI=1S/C69H115IO13Si3.C67H113IO12Si3/c1-22-43(2)36-57-46(5)54-39-49(72)38-51-31-33-55-61(76-51)63(82-85(18,19)67(10,11)12)64(83-86(20,21)68(13,14)15)62(79-55)56(81-84(16,17)66(7,8)9)34-30-50(77-65(73)48-26-24-23-25-27-48)28-29-53-41-69(42-70)60(75-53)35-32-52(80-69)37-44(3)45(4)58(74-47(6)71)40-59(54)78-57;1-21-42(2)35-56-45(5)52-38-47(69)37-49-30-32-54-59(73-49)61(79-82(17,18)65(9,10)11)62(80-83(19,20)66(12,13)14)60(76-54)55(78-81(15,16)64(6,7)8)33-29-48(74-63(71)46-25-23-22-24-26-46)27-28-51-40-67(41-68)58(72-51)34-31-50(77-67)36-43(3)44(4)53(70)39-57(52)75-56/h23-27,30,34,43-44,46,50-64H,4,22,28-29,31-33,35-42H2,1-3,5-21H3;22-26,29,33,42-43,45,48-62,70H,4,21,27-28,30-32,34-41H2,1-3,5-20H3/b34-30+;33-29+/t43-,44-,46-,50?,51?,52-,53+,54-,55+,56+,57-,58-,59+,60+,61+,62+,63+,64-,69-;42-,43-,45-,48?,49?,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62-,67-/m11/s1
InChIKeyODWXZBQJYDAKQV-NVKCCKOESA-N
MW2685.62 g/mol
LogP31.97
Rot. Bonds25

About [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate

[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate (PubChem CID 159965648) has the molecular formula C136H228I2O25Si6 and a molecular weight of 2685.62 g/mol. Its IUPAC name is [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate
PubChem CID159965648
Molecular FormulaC136H228I2O25Si6
Molecular Weight2685.62 g/mol
Exact Mass2683.33
IUPAC Name[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate
SMILESC=C1[C@H](C)C[C@H]2CC[C@@H]3O[C@@H](CCC(OC(=O)c4ccccc4)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@H]5CCC(CC(=O)C[C@@H]6[C@@H](C)[C@@H](C[C@H](C)CC)O[C@H]6C[C@H]1O)O[C@@H]5[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[Si](C)(C)C(C)(C)C)C[C@]3(CI)O2.C=C1[C@H](C)C[C@H]2CC[C@@H]3O[C@@H](CCC(OC(=O)c4ccccc4)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@H]5CCC(CC(=O)C[C@@H]6[C@@H](C)[C@@H](C[C@H](C)CC)O[C@H]6C[C@H]1OC(C)=O)O[C@@H]5[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[Si](C)(C)C(C)(C)C)C[C@]3(CI)O2
InChIInChI=1S/C69H115IO13Si3.C67H113IO12Si3/c1-22-43(2)36-57-46(5)54-39-49(72)38-51-31-33-55-61(76-51)63(82-85(18,19)67(10,11)12)64(83-86(20,21)68(13,14)15)62(79-55)56(81-84(16,17)66(7,8)9)34-30-50(77-65(73)48-26-24-23-25-27-48)28-29-53-41-69(42-70)60(75-53)35-32-52(80-69)37-44(3)45(4)58(74-47(6)71)40-59(54)78-57;1-21-42(2)35-56-45(5)52-38-47(69)37-49-30-32-54-59(73-49)61(79-82(17,18)65(9,10)11)62(80-83(19,20)66(12,13)14)60(76-54)55(78-81(15,16)64(6,7)8)33-29-48(74-63(71)46-25-23-22-24-26-46)27-28-51-40-67(41-68)58(72-51)34-31-50(77-67)36-43(3)44(4)53(70)39-57(52)75-56/h23-27,30,34,43-44,46,50-64H,4,22,28-29,31-33,35-42H2,1-3,5-21H3;22-26,29,33,42-43,45,48-62,70H,4,21,27-28,30-32,34-41H2,1-3,5-20H3/b34-30+;33-29+/t43-,44-,46-,50?,51?,52-,53+,54-,55+,56+,57-,58-,59+,60+,61+,62+,63+,64-,69-;42-,43-,45-,48?,49?,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62-,67-/m11/s1
InChIKeyODWXZBQJYDAKQV-NVKCCKOESA-N
XLogP31.97
TPSA280.95 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002685.62
LogP ≤ 531.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate with MolForge

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Related Compounds

(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-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
(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
[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate
CID 158368987
[20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate
CID 157098729
(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(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 158497965
[(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
(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
(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
(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,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-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;(1S,3S,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide
CID 161163470
[(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate
CID 160681299

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate?
The IUPAC name of [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate (CID 159965648) is [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate.
What is the SMILES notation for [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate?
The canonical SMILES for [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate is C=C1[C@H](C)C[C@H]2CC[C@@H]3O[C@@H](CCC(OC(=O)c4ccccc4)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@H]5CCC(CC(=O)C[C@@H]6[C@@H](C)[C@@H](C[C@H](C)CC)O[C@H]6C[C@H]1O)O[C@@H]5[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[Si](C)(C)C(C)(C)C)C[C@]3(CI)O2.C=C1[C@H](C)C[C@H]2CC[C@@H]3O[C@@H](CCC(OC(=O)c4ccccc4)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@H]5CCC(CC(=O)C[C@@H]6[C@@H](C)[C@@H](C[C@H](C)CC)O[C@H]6C[C@H]1OC(C)=O)O[C@@H]5[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[Si](C)(C)C(C)(C)C)C[C@]3(CI)O2.
What is the InChIKey of [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate?
The InChIKey is ODWXZBQJYDAKQV-NVKCCKOESA-N. The full InChI is InChI=1S/C69H115IO13Si3.C67H113IO12Si3/c1-22-43(2)36-57-46(5)54-39-49(72)38-51-31-33-55-61(76-51)63(82-85(18,19)67(10,11)12)64(83-86(20,21)68(13,14)15)62(79-55)56(81-84(16,17)66(7,8)9)34-30-50(77-65(73)48-26-24-23-25-27-48)28-29-53-41-69(42-70)60(75-53)35-32-52(80-69)37-44(3)45(4)58(74-47(6)71)40-59(54)78-57;1-21-42(2)35-56-45(5)52-38-47(69)37-49-30-32-54-59(73-49)61(79-82(17,18)65(9,10)11)62(80-83(19,20)66(12,13)14)60(76-54)55(78-81(15,16)64(6,7)8)33-29-48(74-63(71)46-25-23-22-24-26-46)27-28-51-40-67(41-68)58(72-51)34-31-50(77-67)36-43(3)44(4)53(70)39-57(52)75-56/h23-27,30,34,43-44,46,50-64H,4,22,28-29,31-33,35-42H2,1-3,5-21H3;22-26,29,33,42-43,45,48-62,70H,4,21,27-28,30-32,34-41H2,1-3,5-20H3/b34-30+;33-29+/t43-,44-,46-,50?,51?,52-,53+,54-,55+,56+,57-,58-,59+,60+,61+,62+,63+,64-,69-;42-,43-,45-,48?,49?,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62-,67-/m11/s1.
What are the key properties of [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate?
[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate has a molecular weight of 2685.62 g/mol, XLogP of 31.97, 25 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-27-acetyloxy-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate;[(1S,3S,7E,9S,10S,11R,12S,13S,14S,21R,22R,23R,25S,27R,29R,31R,34S)-9,11,12-tris[[tert-butyl(dimethyl)silyl]oxy]-27-hydroxy-1-(iodomethyl)-22,29-dimethyl-23-[(2R)-2-methylbutyl]-28-methylidene-19-oxo-24,35,36,37,38-pentaoxahexacyclo[29.3.1.13,34.110,14.113,17.021,25]octatriacont-7-en-6-yl] benzoate is sourced from PubChem (CID 159965648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).