(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

C96H192O40Si8 — CID 134081361

IUPAC(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)C(O)[C@@H](O[C@H]9[C@H](O)C(O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO[Si](C)(C)C(C)(C)C)O[C@@H]8CO[Si](C)(C)C(C)(C)C)O[C@@H]7CO[Si](C)(C)C(C)(C)C)O[C@@H]6CO[Si](C)(C)C(C)(C)C)O[C@@H]5CO[Si](C)(C)C(C)(C)C)O[C@@H]4CO[Si](C)(C)C(C)(C)C)O[C@@H]3CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C96H192O40Si8/c1-89(2,3)137(25,26)113-41-49-73-57(97)65(105)81(121-49)130-74-50(42-114-138(27,28)90(4,5)6)123-83(67(107)59(74)99)132-76-52(44-116-140(31,32)92(10,11)12)125-85(69(109)61(76)101)134-78-54(46-118-142(35,36)94(16,17)18)127-87(71(111)63(78)103)136-80-56(48-120-144(39,40)96(22,23)24)128-88(72(112)64(80)104)135-79-55(47-119-143(37,38)95(19,20)21)126-86(70(110)62(79)102)133-77-53(45-117-141(33,34)93(13,14)15)124-84(68(108)60(77)100)131-75-51(43-115-139(29,30)91(7,8)9)122-82(129-73)66(106)58(75)98/h49-88,97-112H,41-48H2,1-40H3/t49-,50-,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-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m1/s1
InChIKeyMKSDSPVSZRMRNY-BQPCJPAPSA-N
MW2211.24 g/mol
LogP6.83
Rot. Bonds24

About (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol (PubChem CID 134081361) has the molecular formula C96H192O40Si8 and a molecular weight of 2211.24 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol.

Molecular Properties

Compound Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
PubChem CID134081361
Molecular FormulaC96H192O40Si8
Molecular Weight2211.24 g/mol
Exact Mass2209.11
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)C(O)[C@@H](O[C@H]9[C@H](O)C(O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO[Si](C)(C)C(C)(C)C)O[C@@H]8CO[Si](C)(C)C(C)(C)C)O[C@@H]7CO[Si](C)(C)C(C)(C)C)O[C@@H]6CO[Si](C)(C)C(C)(C)C)O[C@@H]5CO[Si](C)(C)C(C)(C)C)O[C@@H]4CO[Si](C)(C)C(C)(C)C)O[C@@H]3CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C96H192O40Si8/c1-89(2,3)137(25,26)113-41-49-73-57(97)65(105)81(121-49)130-74-50(42-114-138(27,28)90(4,5)6)123-83(67(107)59(74)99)132-76-52(44-116-140(31,32)92(10,11)12)125-85(69(109)61(76)101)134-78-54(46-118-142(35,36)94(16,17)18)127-87(71(111)63(78)103)136-80-56(48-120-144(39,40)96(22,23)24)128-88(72(112)64(80)104)135-79-55(47-119-143(37,38)95(19,20)21)126-86(70(110)62(79)102)133-77-53(45-117-141(33,34)93(13,14)15)124-84(68(108)60(77)100)131-75-51(43-115-139(29,30)91(7,8)9)122-82(129-73)66(106)58(75)98/h49-88,97-112H,41-48H2,1-40H3/t49-,50-,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-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m1/s1
InChIKeyMKSDSPVSZRMRNY-BQPCJPAPSA-N
XLogP6.83
TPSA545.20 Ų
H-Bond Donors16
H-Bond Acceptors40
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.24
LogP ≤ 56.83
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol?
The IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol (CID 134081361) is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol.
What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol?
The canonical SMILES for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)C(O)[C@@H](O[C@H]9[C@H](O)C(O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO[Si](C)(C)C(C)(C)C)O[C@@H]8CO[Si](C)(C)C(C)(C)C)O[C@@H]7CO[Si](C)(C)C(C)(C)C)O[C@@H]6CO[Si](C)(C)C(C)(C)C)O[C@@H]5CO[Si](C)(C)C(C)(C)C)O[C@@H]4CO[Si](C)(C)C(C)(C)C)O[C@@H]3CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol?
The InChIKey is MKSDSPVSZRMRNY-BQPCJPAPSA-N. The full InChI is InChI=1S/C96H192O40Si8/c1-89(2,3)137(25,26)113-41-49-73-57(97)65(105)81(121-49)130-74-50(42-114-138(27,28)90(4,5)6)123-83(67(107)59(74)99)132-76-52(44-116-140(31,32)92(10,11)12)125-85(69(109)61(76)101)134-78-54(46-118-142(35,36)94(16,17)18)127-87(71(111)63(78)103)136-80-56(48-120-144(39,40)96(22,23)24)128-88(72(112)64(80)104)135-79-55(47-119-143(37,38)95(19,20)21)126-86(70(110)62(79)102)133-77-53(45-117-141(33,34)93(13,14)15)124-84(68(108)60(77)100)131-75-51(43-115-139(29,30)91(7,8)9)122-82(129-73)66(106)58(75)98/h49-88,97-112H,41-48H2,1-40H3/t49-,50-,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-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m1/s1.
What are the key properties of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol?
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol has a molecular weight of 2211.24 g/mol, XLogP of 6.83, 24 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol is sourced from PubChem (CID 134081361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).