(1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol

C74H118O18Si2 — CID 11170837

IUPAC(1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol
SMILESCC(C)[Si](O[C@H]1C[C@H]2OC(CCOCc3ccccc3)C[C@@H]2O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@]%11(C)O[C@@H]%12C[C@@H]%13O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]%13O[C@H]%12CC[C@H]%11O[C@H]%10C[C@H]9O[C@H]8C[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4[C@@H](O)C[C@H]3O[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C74H118O18Si2/c1-39(2)94(40(3)4,41(5)6)92-65-35-52-49(26-44(78-52)24-25-76-38-43-18-16-15-17-19-43)82-64-33-58-50(87-71(64)65)27-45(75)70-63(83-58)34-60-67(88-70)37-74(12)69(86-60)23-21-47-62(90-74)32-57-54(80-47)29-56-55(81-57)30-59-66(84-56)36-73(11)68(85-59)22-20-46-61(89-73)31-51-53(79-46)28-48(42(7)77-51)91-93(13,14)72(8,9)10/h15-19,39-42,44-71,75H,20-38H2,1-14H3/t42-,44?,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69-,70+,71-,73+,74+/m1/s1
InChIKeyJBGGQCSRLVYBQH-ONOYZQAQSA-N
MW1351.91 g/mol
LogP11.69
Rot. Bonds12

About (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol

(1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol (PubChem CID 11170837) has the molecular formula C74H118O18Si2 and a molecular weight of 1351.91 g/mol. Its IUPAC name is (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol.

Molecular Properties

Compound Name(1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol
PubChem CID11170837
Molecular FormulaC74H118O18Si2
Molecular Weight1351.91 g/mol
Exact Mass1350.79
IUPAC Name(1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol
SMILESCC(C)[Si](O[C@H]1C[C@H]2OC(CCOCc3ccccc3)C[C@@H]2O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@]%11(C)O[C@@H]%12C[C@@H]%13O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]%13O[C@H]%12CC[C@H]%11O[C@H]%10C[C@H]9O[C@H]8C[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4[C@@H](O)C[C@H]3O[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C74H118O18Si2/c1-39(2)94(40(3)4,41(5)6)92-65-35-52-49(26-44(78-52)24-25-76-38-43-18-16-15-17-19-43)82-64-33-58-50(87-71(64)65)27-45(75)70-63(83-58)34-60-67(88-70)37-74(12)69(86-60)23-21-47-62(90-74)32-57-54(80-47)29-56-55(81-57)30-59-66(84-56)36-73(11)68(85-59)22-20-46-61(89-73)31-51-53(79-46)28-48(42(7)77-51)91-93(13,14)72(8,9)10/h15-19,39-42,44-71,75H,20-38H2,1-14H3/t42-,44?,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69-,70+,71-,73+,74+/m1/s1
InChIKeyJBGGQCSRLVYBQH-ONOYZQAQSA-N
XLogP11.69
TPSA177.14 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.91
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol?
The IUPAC name of (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol (CID 11170837) is (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol.
What is the SMILES notation for (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol?
The canonical SMILES for (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol is CC(C)[Si](O[C@H]1C[C@H]2OC(CCOCc3ccccc3)C[C@@H]2O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@]%11(C)O[C@@H]%12C[C@@H]%13O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]%13O[C@H]%12CC[C@H]%11O[C@H]%10C[C@H]9O[C@H]8C[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4[C@@H](O)C[C@H]3O[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol?
The InChIKey is JBGGQCSRLVYBQH-ONOYZQAQSA-N. The full InChI is InChI=1S/C74H118O18Si2/c1-39(2)94(40(3)4,41(5)6)92-65-35-52-49(26-44(78-52)24-25-76-38-43-18-16-15-17-19-43)82-64-33-58-50(87-71(64)65)27-45(75)70-63(83-58)34-60-67(88-70)37-74(12)69(86-60)23-21-47-62(90-74)32-57-54(80-47)29-56-55(81-57)30-59-66(84-56)36-73(11)68(85-59)22-20-46-61(89-73)31-51-53(79-46)28-48(42(7)77-51)91-93(13,14)72(8,9)10/h15-19,39-42,44-71,75H,20-38H2,1-14H3/t42-,44?,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69-,70+,71-,73+,74+/m1/s1.
What are the key properties of (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol?
(1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol has a molecular weight of 1351.91 g/mol, XLogP of 11.69, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7S,8S,10R,12R,13S,15R,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-47-[tert-butyl(dimethyl)silyl]oxy-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-13-tri(propan-2-yl)silyloxy-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-ol is sourced from PubChem (CID 11170837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).