cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol

C44H74O35 — CID 159599188

About cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol

cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol (PubChem CID 159599188) has the molecular formula C44H74O35 and a molecular weight of 1163.04 g/mol. Its IUPAC name is cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol.

Molecular Properties

• Compound Name: cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol
• PubChem CID: 159599188
• Molecular Formula: C44H74O35
• Molecular Weight: 1163.04 g/mol
• Exact Mass: 1162.40
• IUPAC Name: cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol
• SMILES: C1CCC1.OCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@]6(O)CO[C@H](O[C@]7(O)CO[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)[C@@H](O)C5O)[C@@H](O)C4O)[C@@H](O)C3O
• InChI: InChI=1S/C40H66O35.C4H8/c41-1-8-25-13(46)18(51)34(64-8)70-26-9(2-42)65-35(19(52)14(26)47)71-27-10(3-43)66-36(20(53)15(27)48)72-28-11(4-44)67-37(21(54)16(28)49)73-29-12(5-45)68-38(22(55)17(29)50)75-40(61)7-63-33(24(57)31(40)59)74-39(60)6-62-32(69-25)23(56)30(39)58;1-2-4-3-1/h8-38,41-61H,1-7H2;1-4H2/t8?,9?,10?,11?,12?,13-,14?,15?,16?,17?,18?,19+,20+,21+,22+,23?,24?,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-;/m1./s1
• InChIKey: MLFYRNZXIRKFCC-GPRIOZDJSA-N
• XLogP: -13.75
• TPSA: 554.05 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 35
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.04
LogP ≤ 5	-13.75
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol?

The IUPAC name of cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol (CID 159599188) is cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol.

What is the SMILES notation for cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol?

The canonical SMILES for cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol is C1CCC1.OCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@]6(O)CO[C@H](O[C@]7(O)CO[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)[C@@H](O)C5O)[C@@H](O)C4O)[C@@H](O)C3O.

What is the InChIKey of cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol?

The InChIKey is MLFYRNZXIRKFCC-GPRIOZDJSA-N. The full InChI is InChI=1S/C40H66O35.C4H8/c41-1-8-25-13(46)18(51)34(64-8)70-26-9(2-42)65-35(19(52)14(26)47)71-27-10(3-43)66-36(20(53)15(27)48)72-28-11(4-44)67-37(21(54)16(28)49)73-29-12(5-45)68-38(22(55)17(29)50)75-40(61)7-63-33(24(57)31(40)59)74-39(60)6-62-32(69-25)23(56)30(39)58;1-2-4-3-1/h8-38,41-61H,1-7H2;1-4H2/t8?,9?,10?,11?,12?,13-,14?,15?,16?,17?,18?,19+,20+,21+,22+,23?,24?,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-;/m1./s1.

What are the key properties of cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol?

cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol has a molecular weight of 1163.04 g/mol, XLogP of -13.75, 5 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutane;(1S,3R,6S,8R,11R,13R,16R,18R,21S,23R,26S,28R,31S,33R,37S,39S,41S,43S,44R,46R,48R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-11,16,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecol is sourced from PubChem (CID 159599188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).