(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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

C56H96O32 — CID 158844386

IUPAC(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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
SMILESCCC1O[C@@H]2O[C@@H]3C(CC)O[C@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@H](O[C@@H]6C(CC)O[C@H](O[C@@H]7C(CC)O[C@H](O[C@@H]8C(CC)O[C@H](O[C@@H]9C(CC)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]9O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O
InChIInChI=1S/C56H96O32/c1-9-17-41-25(57)33(65)49(73-17)82-42-18(10-2)75-51(35(67)27(42)59)84-44-20(12-4)77-53(37(69)29(44)61)86-46-22(14-6)79-55(39(71)31(46)63)88-48-24(16-8)80-56(40(72)32(48)64)87-47-23(15-7)78-54(38(70)30(47)62)85-45-21(13-5)76-52(36(68)28(45)60)83-43-19(11-3)74-50(81-41)34(66)26(43)58/h17-72H,9-16H2,1-8H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27-,28-,29-,30-,31-,32?,33?,34?,35?,36?,37?,38?,39?,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56-/m1/s1
InChIKeyIYQIGQOCZXQWGC-JDQOETMUSA-N
MW1281.35 g/mol
LogP-6.06
Rot. Bonds8

About (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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 158844386) has the molecular formula C56H96O32 and a molecular weight of 1281.35 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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 CID158844386
Molecular FormulaC56H96O32
Molecular Weight1281.35 g/mol
Exact Mass1280.59
IUPAC Name(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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
SMILESCCC1O[C@@H]2O[C@@H]3C(CC)O[C@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@H](O[C@@H]6C(CC)O[C@H](O[C@@H]7C(CC)O[C@H](O[C@@H]8C(CC)O[C@H](O[C@@H]9C(CC)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]9O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O
InChIInChI=1S/C56H96O32/c1-9-17-41-25(57)33(65)49(73-17)82-42-18(10-2)75-51(35(67)27(42)59)84-44-20(12-4)77-53(37(69)29(44)61)86-46-22(14-6)79-55(39(71)31(46)63)88-48-24(16-8)80-56(40(72)32(48)64)87-47-23(15-7)78-54(38(70)30(47)62)85-45-21(13-5)76-52(36(68)28(45)60)83-43-19(11-3)74-50(81-41)34(66)26(43)58/h17-72H,9-16H2,1-8H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27-,28-,29-,30-,31-,32?,33?,34?,35?,36?,37?,38?,39?,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56-/m1/s1
InChIKeyIYQIGQOCZXQWGC-JDQOETMUSA-N
XLogP-6.06
TPSA471.36 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.35
LogP ≤ 5-6.06
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Analyze (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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 158844386) is (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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 CCC1O[C@@H]2O[C@@H]3C(CC)O[C@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@H](O[C@@H]6C(CC)O[C@H](O[C@@H]7C(CC)O[C@H](O[C@@H]8C(CC)O[C@H](O[C@@H]9C(CC)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]9O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O.
What is the InChIKey of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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 IYQIGQOCZXQWGC-JDQOETMUSA-N. The full InChI is InChI=1S/C56H96O32/c1-9-17-41-25(57)33(65)49(73-17)82-42-18(10-2)75-51(35(67)27(42)59)84-44-20(12-4)77-53(37(69)29(44)61)86-46-22(14-6)79-55(39(71)31(46)63)88-48-24(16-8)80-56(40(72)32(48)64)87-47-23(15-7)78-54(38(70)30(47)62)85-45-21(13-5)76-52(36(68)28(45)60)83-43-19(11-3)74-50(81-41)34(66)26(43)58/h17-72H,9-16H2,1-8H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27-,28-,29-,30-,31-,32?,33?,34?,35?,36?,37?,38?,39?,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56-/m1/s1.
What are the key properties of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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 1281.35 g/mol, XLogP of -6.06, 8 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-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 158844386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).