14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane

C78H122N6O3 — CID 158366751

IUPAC14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane
SMILESC/C=C/c1cc2c(O)c(c1)/C=N/C1CCCCC1/N=C\c1cc(/C=C\CCCCCCCCCC)cc(c1O)/C=N/C1CCCCC1/N=C/c1cc(/C=C\CCCCCCCCCC)cc(c1O)/C=N\C1CCCCC1/N=C\2.CC.CC.CC.CCC
InChIInChI=1S/C69H96N6O3.C3H8.3C2H6/c1-4-7-9-11-13-15-17-19-21-23-32-53-42-57-48-72-63-36-27-25-34-61(63)70-46-55-40-52(31-6-3)41-56(67(55)76)47-71-62-35-26-28-37-64(62)73-49-58-43-54(33-24-22-20-18-16-14-12-10-8-5-2)45-60(69(58)78)51-75-66-39-30-29-38-65(66)74-50-59(44-53)68(57)77;1-3-2;3*1-2/h6,23-24,31-33,40-51,61-66,76-78H,4-5,7-22,25-30,34-39H2,1-3H3;3H2,1-2H3;3*1-2H3/b31-6+,32-23-,33-24-,70-46-,71-47+,72-48-,73-49-,74-50+,75-51+;;;;
InChIKeyGUCXPCHNQVXYSB-QWHAZZAWSA-N
MW1191.87 g/mol
LogP22.28
Rot. Bonds21

About 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane

14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane (PubChem CID 158366751) has the molecular formula C78H122N6O3 and a molecular weight of 1191.87 g/mol. Its IUPAC name is 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane.

Molecular Properties

Compound Name14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane
PubChem CID158366751
Molecular FormulaC78H122N6O3
Molecular Weight1191.87 g/mol
Exact Mass1190.96
IUPAC Name14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane
SMILESC/C=C/c1cc2c(O)c(c1)/C=N/C1CCCCC1/N=C\c1cc(/C=C\CCCCCCCCCC)cc(c1O)/C=N/C1CCCCC1/N=C/c1cc(/C=C\CCCCCCCCCC)cc(c1O)/C=N\C1CCCCC1/N=C\2.CC.CC.CC.CCC
InChIInChI=1S/C69H96N6O3.C3H8.3C2H6/c1-4-7-9-11-13-15-17-19-21-23-32-53-42-57-48-72-63-36-27-25-34-61(63)70-46-55-40-52(31-6-3)41-56(67(55)76)47-71-62-35-26-28-37-64(62)73-49-58-43-54(33-24-22-20-18-16-14-12-10-8-5-2)45-60(69(58)78)51-75-66-39-30-29-38-65(66)74-50-59(44-53)68(57)77;1-3-2;3*1-2/h6,23-24,31-33,40-51,61-66,76-78H,4-5,7-22,25-30,34-39H2,1-3H3;3H2,1-2H3;3*1-2H3/b31-6+,32-23-,33-24-,70-46-,71-47+,72-48-,73-49-,74-50+,75-51+;;;;
InChIKeyGUCXPCHNQVXYSB-QWHAZZAWSA-N
XLogP22.28
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.87
LogP ≤ 522.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane?
The IUPAC name of 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane (CID 158366751) is 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane.
What is the SMILES notation for 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane?
The canonical SMILES for 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane is C/C=C/c1cc2c(O)c(c1)/C=N/C1CCCCC1/N=C\c1cc(/C=C\CCCCCCCCCC)cc(c1O)/C=N/C1CCCCC1/N=C/c1cc(/C=C\CCCCCCCCCC)cc(c1O)/C=N\C1CCCCC1/N=C\2.CC.CC.CC.CCC.
What is the InChIKey of 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane?
The InChIKey is GUCXPCHNQVXYSB-QWHAZZAWSA-N. The full InChI is InChI=1S/C69H96N6O3.C3H8.3C2H6/c1-4-7-9-11-13-15-17-19-21-23-32-53-42-57-48-72-63-36-27-25-34-61(63)70-46-55-40-52(31-6-3)41-56(67(55)76)47-71-62-35-26-28-37-64(62)73-49-58-43-54(33-24-22-20-18-16-14-12-10-8-5-2)45-60(69(58)78)51-75-66-39-30-29-38-65(66)74-50-59(44-53)68(57)77;1-3-2;3*1-2/h6,23-24,31-33,40-51,61-66,76-78H,4-5,7-22,25-30,34-39H2,1-3H3;3H2,1-2H3;3*1-2H3/b31-6+,32-23-,33-24-,70-46-,71-47+,72-48-,73-49-,74-50+,75-51+;;;;.
What are the key properties of 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane?
14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane has a molecular weight of 1191.87 g/mol, XLogP of 22.28, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-bis[(Z)-dodec-1-enyl]-44-[(E)-prop-1-enyl]-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12(48),13,15,17,25,27,29,31(47),32,40,42(46),43-pentadecaene-46,47,48-triol;ethane;propane is sourced from PubChem (CID 158366751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).