[(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane

C82H136O18SSi3 — CID 11378402

About [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane

[(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane (PubChem CID 11378402) has the molecular formula C82H136O18SSi3 and a molecular weight of 1526.30 g/mol. Its IUPAC name is [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 11378402
• Molecular Formula: C82H136O18SSi3
• Molecular Weight: 1526.30 g/mol
• Exact Mass: 1524.88
• IUPAC Name: [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane
• SMILES: CCS[C@@]12O[C@@H]3C[C@]4(C)O[C@@H]5C[C@@H]6O[C@@H]7C[C@@H]8O[C@@H]9CC[C@@H]%10O[C@@H]%11C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[C@H]%11C[C@H]%10O[C@@]9(C)C[C@H]8O[C@H]7C[C@H]6O[C@H]5CC[C@H]4O[C@H]3C[C@H]1O[C@H]1C[C@H]3O[C@H]4C[C@H](CCOCc5ccccc5)O[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C82H136O18SSi3/c1-21-101-82-75(93-63-39-69-77(94-65(63)42-76(82)100-104(46(2)3,47(4)5)48(6)7)70(99-103(19,20)79(12,13)14)40-57-55(89-69)33-51(85-57)31-32-83-45-50-25-23-22-24-26-50)41-66-72(97-82)44-81(16)74(92-66)30-28-53-68(96-81)38-62-59(87-53)35-61-60(88-62)36-64-71(90-61)43-80(15)73(91-64)29-27-52-67(95-80)37-56-58(86-52)34-54(49(8)84-56)98-102(17,18)78(9,10)11/h22-26,46-49,51-77H,21,27-45H2,1-20H3/t49-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61+,62+,63+,64+,65-,66+,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-,80+,81+,82+/m1/s1
• InChIKey: JXLOYLURXFRIFA-ZBTFSKPDSA-N
• XLogP: 15.80
• TPSA: 166.14 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.30
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane (CID 11378402) is [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane is CCS[C@@]12O[C@@H]3C[C@]4(C)O[C@@H]5C[C@@H]6O[C@@H]7C[C@@H]8O[C@@H]9CC[C@@H]%10O[C@@H]%11C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[C@H]%11C[C@H]%10O[C@@]9(C)C[C@H]8O[C@H]7C[C@H]6O[C@H]5CC[C@H]4O[C@H]3C[C@H]1O[C@H]1C[C@H]3O[C@H]4C[C@H](CCOCc5ccccc5)O[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is JXLOYLURXFRIFA-ZBTFSKPDSA-N. The full InChI is InChI=1S/C82H136O18SSi3/c1-21-101-82-75(93-63-39-69-77(94-65(63)42-76(82)100-104(46(2)3,47(4)5)48(6)7)70(99-103(19,20)79(12,13)14)40-57-55(89-69)33-51(85-57)31-32-83-45-50-25-23-22-24-26-50)41-66-72(97-82)44-81(16)74(92-66)30-28-53-68(96-81)38-62-59(87-53)35-61-60(88-62)36-64-71(90-61)43-80(15)73(91-64)29-27-52-67(95-80)37-56-58(86-52)34-54(49(8)84-56)98-102(17,18)78(9,10)11/h22-26,46-49,51-77H,21,27-45H2,1-20H3/t49-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61+,62+,63+,64+,65-,66+,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-,80+,81+,82+/m1/s1.

What are the key properties of [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane?

[(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 1526.30 g/mol, XLogP of 15.80, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11378402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).