cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

C46H78O35 — CID 158888743

IUPACcyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
SMILESC1CCC1.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@@H]6C(CO)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@H](O[C@H]1[C@H](O)C2O)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/C42H70O35.C4H8/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;1-2-4-3-1/h8-63H,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+,41+,42+;/m1./s1
InChIKeyJDYLPWQNZKELAV-MCKAJTBOSA-N
MW1191.10 g/mol
LogP-13.67
Rot. Bonds7

About cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (PubChem CID 158888743) has the molecular formula C46H78O35 and a molecular weight of 1191.10 g/mol. Its IUPAC name is cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.

Molecular Properties

Compound Namecyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
PubChem CID158888743
Molecular FormulaC46H78O35
Molecular Weight1191.10 g/mol
Exact Mass1190.43
IUPAC Namecyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
SMILESC1CCC1.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@@H]6C(CO)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@H](O[C@H]1[C@H](O)C2O)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/C42H70O35.C4H8/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;1-2-4-3-1/h8-63H,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+,41+,42+;/m1./s1
InChIKeyJDYLPWQNZKELAV-MCKAJTBOSA-N
XLogP-13.67
TPSA554.05 Ų
H-Bond Donors21
H-Bond Acceptors35
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.10
LogP ≤ 5-13.67
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1035

Analyze cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?
The IUPAC name of cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (CID 158888743) is cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.
What is the SMILES notation for cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?
The canonical SMILES for cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol 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@@H]6C(CO)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@H](O[C@H]1[C@H](O)C2O)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 cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?
The InChIKey is JDYLPWQNZKELAV-MCKAJTBOSA-N. The full InChI is InChI=1S/C42H70O35.C4H8/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;1-2-4-3-1/h8-63H,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+,41+,42+;/m1./s1.
What are the key properties of cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?
cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol has a molecular weight of 1191.10 g/mol, XLogP of -13.67, 7 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is sourced from PubChem (CID 158888743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).