4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol

C42H34O18 — CID 172870797

IUPAC4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol
SMILESOc1c2cc3cc1Oc1cc(c(O)c(O)c1O)CCc1cc(c(O)c(O)c1O)Oc1cc(cc(c1O)Oc1cc(c(O)c(O)c1O)CCc1cc(c(O)c(O)c1O)O2)CC3
InChIInChI=1S/C42H34O18/c43-29-17-3-5-19-13-27(37(51)41(55)31(19)45)59-23-9-16-2-1-15-7-21(57-25(11-17)35(49)39(29)53)33(47)22(8-15)58-26-12-18(30(44)40(54)36(26)50)4-6-20-14-28(38(52)42(56)32(20)46)60-24(10-16)34(23)48/h7-14,43-56H,1-6H2
InChIKeyJFDWKZANCRVYLP-UHFFFAOYSA-N
MW826.72 g/mol
LogP6.72
Rot. Bonds

About 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol

4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol (PubChem CID 172870797) has the molecular formula C42H34O18 and a molecular weight of 826.72 g/mol. Its IUPAC name is 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol.

Molecular Properties

Compound Name4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol
PubChem CID172870797
Molecular FormulaC42H34O18
Molecular Weight826.72 g/mol
Exact Mass826.17
IUPAC Name4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol
SMILESOc1c2cc3cc1Oc1cc(c(O)c(O)c1O)CCc1cc(c(O)c(O)c1O)Oc1cc(cc(c1O)Oc1cc(c(O)c(O)c1O)CCc1cc(c(O)c(O)c1O)O2)CC3
InChIInChI=1S/C42H34O18/c43-29-17-3-5-19-13-27(37(51)41(55)31(19)45)59-23-9-16-2-1-15-7-21(57-25(11-17)35(49)39(29)53)33(47)22(8-15)58-26-12-18(30(44)40(54)36(26)50)4-6-20-14-28(38(52)42(56)32(20)46)60-24(10-16)34(23)48/h7-14,43-56H,1-6H2
InChIKeyJFDWKZANCRVYLP-UHFFFAOYSA-N
XLogP6.72
TPSA320.14 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500826.72
LogP ≤ 56.72
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol?
The IUPAC name of 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol (CID 172870797) is 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol.
What is the SMILES notation for 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol?
The canonical SMILES for 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol is Oc1c2cc3cc1Oc1cc(c(O)c(O)c1O)CCc1cc(c(O)c(O)c1O)Oc1cc(cc(c1O)Oc1cc(c(O)c(O)c1O)CCc1cc(c(O)c(O)c1O)O2)CC3.
What is the InChIKey of 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol?
The InChIKey is JFDWKZANCRVYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O18/c43-29-17-3-5-19-13-27(37(51)41(55)31(19)45)59-23-9-16-2-1-15-7-21(57-25(11-17)35(49)39(29)53)33(47)22(8-15)58-26-12-18(30(44)40(54)36(26)50)4-6-20-14-28(38(52)42(56)32(20)46)60-24(10-16)34(23)48/h7-14,43-56H,1-6H2.
What are the key properties of 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol?
4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol has a molecular weight of 826.72 g/mol, XLogP of 6.72, 0 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol is sourced from PubChem (CID 172870797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).