(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol

C44H54N6O — CID 177458232

IUPAC(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol
SMILESCCC1=C(C)C2(O)N=C1/C=C1\N=C(C(C)=C1CC)c1[nH]c(c(CC)c1C)-c1[nH]c(c(C)c1CC)C1=N/C(=C\c3[nH]c2c(C)c3CC)C(CC)=C1C
InChIInChI=1S/C44H54N6O/c1-13-27-21(7)37-39-23(9)30(16-4)41(48-39)42-31(17-5)24(10)40(49-42)38-22(8)28(14-2)34(46-38)20-36-32(18-6)26(12)44(51,50-36)43-25(11)29(15-3)35(47-43)19-33(27)45-37/h19-20,47-49,51H,13-18H2,1-12H3/b33-19-,34-20-
InChIKeyUIGFZVIINGWRRZ-NBDJWBGESA-N
MW682.96 g/mol
LogP10.27
Rot. Bonds6

About (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol

(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol (PubChem CID 177458232) has the molecular formula C44H54N6O and a molecular weight of 682.96 g/mol. Its IUPAC name is (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol.

Molecular Properties

Compound Name(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol
PubChem CID177458232
Molecular FormulaC44H54N6O
Molecular Weight682.96 g/mol
Exact Mass682.44
IUPAC Name(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol
SMILESCCC1=C(C)C2(O)N=C1/C=C1\N=C(C(C)=C1CC)c1[nH]c(c(CC)c1C)-c1[nH]c(c(C)c1CC)C1=N/C(=C\c3[nH]c2c(C)c3CC)C(CC)=C1C
InChIInChI=1S/C44H54N6O/c1-13-27-21(7)37-39-23(9)30(16-4)41(48-39)42-31(17-5)24(10)40(49-42)38-22(8)28(14-2)34(46-38)20-36-32(18-6)26(12)44(51,50-36)43-25(11)29(15-3)35(47-43)19-33(27)45-37/h19-20,47-49,51H,13-18H2,1-12H3/b33-19-,34-20-
InChIKeyUIGFZVIINGWRRZ-NBDJWBGESA-N
XLogP10.27
TPSA104.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.96
LogP ≤ 510.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol with MolForge

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Related Compounds

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CID 59435260
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Frequently Asked Questions

What is the IUPAC name of (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol?
The IUPAC name of (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol (CID 177458232) is (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol.
What is the SMILES notation for (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol?
The canonical SMILES for (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol is CCC1=C(C)C2(O)N=C1/C=C1\N=C(C(C)=C1CC)c1[nH]c(c(CC)c1C)-c1[nH]c(c(C)c1CC)C1=N/C(=C\c3[nH]c2c(C)c3CC)C(CC)=C1C.
What is the InChIKey of (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol?
The InChIKey is UIGFZVIINGWRRZ-NBDJWBGESA-N. The full InChI is InChI=1S/C44H54N6O/c1-13-27-21(7)37-39-23(9)30(16-4)41(48-39)42-31(17-5)24(10)40(49-42)38-22(8)28(14-2)34(46-38)20-36-32(18-6)26(12)44(51,50-36)43-25(11)29(15-3)35(47-43)19-33(27)45-37/h19-20,47-49,51H,13-18H2,1-12H3/b33-19-,34-20-.
What are the key properties of (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol?
(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol has a molecular weight of 682.96 g/mol, XLogP of 10.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol is sourced from PubChem (CID 177458232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).