7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate

C66H73N5O5 — CID 135428913

IUPAC7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N=C(/C=2)C(C)=C5CCC(=O)OCCCCCCCOc2ccc(/C(=C(\CC)c5ccccc5)c5ccc(OCCN(C)C)cc5)cc2)C4=N3)C(CC)=C1C
InChIInChI=1S/C66H73N5O5/c1-10-50-41(4)55-38-57-43(6)53(65(69-57)54-37-61(72)63-44(7)58(70-66(54)63)40-60-51(11-2)42(5)56(68-60)39-59(50)67-55)31-32-62(73)76-35-20-15-13-14-19-34-74-48-27-23-46(24-28-48)64(52(12-3)45-21-17-16-18-22-45)47-25-29-49(30-26-47)75-36-33-71(8)9/h10,16-18,21-30,38-40,67,72H,1,11-15,19-20,31-37H2,2-9H3/b55-38-,59-39-,60-40-,64-52-,65-54-
InChIKeyVXJJJSHPNPCKEN-ZBDXOBFPSA-N
MW1016.34 g/mol
LogP13.24
Rot. Bonds22

About 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate

7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate (PubChem CID 135428913) has the molecular formula C66H73N5O5 and a molecular weight of 1016.34 g/mol. Its IUPAC name is 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate.

Molecular Properties

Compound Name7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
PubChem CID135428913
Molecular FormulaC66H73N5O5
Molecular Weight1016.34 g/mol
Exact Mass1015.56
IUPAC Name7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N=C(/C=2)C(C)=C5CCC(=O)OCCCCCCCOc2ccc(/C(=C(\CC)c5ccccc5)c5ccc(OCCN(C)C)cc5)cc2)C4=N3)C(CC)=C1C
InChIInChI=1S/C66H73N5O5/c1-10-50-41(4)55-38-57-43(6)53(65(69-57)54-37-61(72)63-44(7)58(70-66(54)63)40-60-51(11-2)42(5)56(68-60)39-59(50)67-55)31-32-62(73)76-35-20-15-13-14-19-34-74-48-27-23-46(24-28-48)64(52(12-3)45-21-17-16-18-22-45)47-25-29-49(30-26-47)75-36-33-71(8)9/h10,16-18,21-30,38-40,67,72H,1,11-15,19-20,31-37H2,2-9H3/b55-38-,59-39-,60-40-,64-52-,65-54-
InChIKeyVXJJJSHPNPCKEN-ZBDXOBFPSA-N
XLogP13.24
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.34
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate with MolForge

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Related Compounds

7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,18Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 58630822
2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 91212398
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14Z,18Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 136174398
4-[2-[(5Z,10Z,14Z,19Z)-15-[2-(3-carboxypropoxy)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid
CID 141729539
3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid
CID 143142785
8-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]octyl 3-[(8Z,14Z,18Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 135522255
(4-Formyloxyphenyl)methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
CID 136818751
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 158706462
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 159394273
methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 177401340

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate?
The IUPAC name of 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate (CID 135428913) is 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate.
What is the SMILES notation for 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate?
The canonical SMILES for 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate is C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N=C(/C=2)C(C)=C5CCC(=O)OCCCCCCCOc2ccc(/C(=C(\CC)c5ccccc5)c5ccc(OCCN(C)C)cc5)cc2)C4=N3)C(CC)=C1C.
What is the InChIKey of 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate?
The InChIKey is VXJJJSHPNPCKEN-ZBDXOBFPSA-N. The full InChI is InChI=1S/C66H73N5O5/c1-10-50-41(4)55-38-57-43(6)53(65(69-57)54-37-61(72)63-44(7)58(70-66(54)63)40-60-51(11-2)42(5)56(68-60)39-59(50)67-55)31-32-62(73)76-35-20-15-13-14-19-34-74-48-27-23-46(24-28-48)64(52(12-3)45-21-17-16-18-22-45)47-25-29-49(30-26-47)75-36-33-71(8)9/h10,16-18,21-30,38-40,67,72H,1,11-15,19-20,31-37H2,2-9H3/b55-38-,59-39-,60-40-,64-52-,65-54-.
What are the key properties of 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate?
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate has a molecular weight of 1016.34 g/mol, XLogP of 13.24, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate is sourced from PubChem (CID 135428913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).