ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate

C73H96N2O7 — CID 58321681

IUPACethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3cc(C(=O)OCC)c4cc5c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c6cc7cc(C(C)=O)c8cc(c1=O)c2c1c3c4c(c65)c7c81
InChIInChI=1S/C73H96N2O7/c1-7-12-16-20-24-26-30-34-38-49(36-32-28-22-18-14-9-3)46-74-70(78)58-43-52-41-56(73(81)82-11-5)55-45-60-64-57(69(77)75(72(60)80)47-50(37-33-29-23-19-15-10-4)39-35-31-27-25-21-17-13-8-2)42-51-40-53(48(6)76)54-44-59(71(74)79)63(58)67-62(52)66(55)68(64)61(51)65(54)67/h40-45,49-50H,7-39,46-47H2,1-6H3
InChIKeyYEOUVCCRCLCZGI-UHFFFAOYSA-N
MW1113.58 g/mol
LogP19.32
Rot. Bonds39

About ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate

ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate (PubChem CID 58321681) has the molecular formula C73H96N2O7 and a molecular weight of 1113.58 g/mol. Its IUPAC name is ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate.

Molecular Properties

Compound Nameethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate
PubChem CID58321681
Molecular FormulaC73H96N2O7
Molecular Weight1113.58 g/mol
Exact Mass1112.72
IUPAC Nameethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3cc(C(=O)OCC)c4cc5c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c6cc7cc(C(C)=O)c8cc(c1=O)c2c1c3c4c(c65)c7c81
InChIInChI=1S/C73H96N2O7/c1-7-12-16-20-24-26-30-34-38-49(36-32-28-22-18-14-9-3)46-74-70(78)58-43-52-41-56(73(81)82-11-5)55-45-60-64-57(69(77)75(72(60)80)47-50(37-33-29-23-19-15-10-4)39-35-31-27-25-21-17-13-8-2)42-51-40-53(48(6)76)54-44-59(71(74)79)63(58)67-62(52)66(55)68(64)61(51)65(54)67/h40-45,49-50H,7-39,46-47H2,1-6H3
InChIKeyYEOUVCCRCLCZGI-UHFFFAOYSA-N
XLogP19.32
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.58
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate?
The IUPAC name of ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate (CID 58321681) is ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate.
What is the SMILES notation for ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate?
The canonical SMILES for ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate is CCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3cc(C(=O)OCC)c4cc5c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c6cc7cc(C(C)=O)c8cc(c1=O)c2c1c3c4c(c65)c7c81.
What is the InChIKey of ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate?
The InChIKey is YEOUVCCRCLCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H96N2O7/c1-7-12-16-20-24-26-30-34-38-49(36-32-28-22-18-14-9-3)46-74-70(78)58-43-52-41-56(73(81)82-11-5)55-45-60-64-57(69(77)75(72(60)80)47-50(37-33-29-23-19-15-10-4)39-35-31-27-25-21-17-13-8-2)42-51-40-53(48(6)76)54-44-59(71(74)79)63(58)67-62(52)66(55)68(64)61(51)65(54)67/h40-45,49-50H,7-39,46-47H2,1-6H3.
What are the key properties of ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate?
ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate has a molecular weight of 1113.58 g/mol, XLogP of 19.32, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate is sourced from PubChem (CID 58321681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).