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

C67H79N5O5 — CID 135522255

IUPAC8-[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
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1=NC(=C(CC)C1C)/C=c1\[nH]c3c(c1C)C(=O)CC=3C1N=C(/C=2)[C@@H](C)[C@@H]1CCC(=O)OCCCCCCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C67H79N5O5/c1-10-51-42(4)56-39-58-44(6)54(66(70-58)55-38-62(73)64-45(7)59(71-67(55)64)41-61-52(11-2)43(5)57(69-61)40-60(51)68-56)32-33-63(74)77-36-21-16-14-13-15-20-35-75-49-28-24-47(25-29-49)65(53(12-3)46-22-18-17-19-23-46)48-26-30-50(31-27-48)76-37-34-72(8)9/h10,17-19,22-31,39-41,43-44,54,66,68,71H,1,11-16,20-21,32-38H2,2-9H3/b56-39-,59-41-,60-40-,65-53-/t43?,44-,54-,66?/m0/s1
InChIKeyXOEDLJUPQIPVGQ-JZJNQJTQSA-N
MW1034.40 g/mol
LogP11.28
Rot. Bonds23

About 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

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 (PubChem CID 135522255) has the molecular formula C67H79N5O5 and a molecular weight of 1034.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID135522255
Molecular FormulaC67H79N5O5
Molecular Weight1034.40 g/mol
Exact Mass1033.61
IUPAC Name8-[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
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1=NC(=C(CC)C1C)/C=c1\[nH]c3c(c1C)C(=O)CC=3C1N=C(/C=2)[C@@H](C)[C@@H]1CCC(=O)OCCCCCCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C67H79N5O5/c1-10-51-42(4)56-39-58-44(6)54(66(70-58)55-38-62(73)64-45(7)59(71-67(55)64)41-61-52(11-2)43(5)57(69-61)40-60(51)68-56)32-33-63(74)77-36-21-16-14-13-15-20-35-75-49-28-24-47(25-29-49)65(53(12-3)46-22-18-17-19-23-46)48-26-30-50(31-27-48)76-37-34-72(8)9/h10,17-19,22-31,39-41,43-44,54,66,68,71H,1,11-16,20-21,32-38H2,2-9H3/b56-39-,59-41-,60-40-,65-53-/t43?,44-,54-,66?/m0/s1
InChIKeyXOEDLJUPQIPVGQ-JZJNQJTQSA-N
XLogP11.28
TPSA121.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.40
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1c(C)/c2[nH]/c1=C\C1=NC(=C(CC)C1C)/C=c1\[nH]c3c(c1C)C(=O)CC=3C1N=C(/C=2)[C@@H](C)[C@@H]1CCC(=O)OCCCCCCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is XOEDLJUPQIPVGQ-JZJNQJTQSA-N. The full InChI is InChI=1S/C67H79N5O5/c1-10-51-42(4)56-39-58-44(6)54(66(70-58)55-38-62(73)64-45(7)59(71-67(55)64)41-61-52(11-2)43(5)57(69-61)40-60(51)68-56)32-33-63(74)77-36-21-16-14-13-15-20-35-75-49-28-24-47(25-29-49)65(53(12-3)46-22-18-17-19-23-46)48-26-30-50(31-27-48)76-37-34-72(8)9/h10,17-19,22-31,39-41,43-44,54,66,68,71H,1,11-16,20-21,32-38H2,2-9H3/b56-39-,59-41-,60-40-,65-53-/t43?,44-,54-,66?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1034.40 g/mol, XLogP of 11.28, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135522255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).