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

C66H77N5O5 — CID 158706462

IUPAC7-[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
SMILESC=Cc1c(C)c2[nH]c1=CC1=NC(=C(CC)C1C)/C=c1\[nH]c3c(c1C)C(=O)CC=3C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)OCCCCCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C66H77N5O5/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/h10,16-18,21-30,38-40,42-43,53,65,67,70H,1,11-15,19-20,31-37H2,2-9H3/b55-38?,58-40-,59-39?,64-52-/t42?,43-,53-,65?/m0/s1
InChIKeyGAUSDVZLVRYHPT-OSZNORFDSA-N
MW1020.37 g/mol
LogP10.89
Rot. Bonds22

About 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

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 (PubChem CID 158706462) has the molecular formula C66H77N5O5 and a molecular weight of 1020.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID158706462
Molecular FormulaC66H77N5O5
Molecular Weight1020.37 g/mol
Exact Mass1019.59
IUPAC Name7-[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
SMILESC=Cc1c(C)c2[nH]c1=CC1=NC(=C(CC)C1C)/C=c1\[nH]c3c(c1C)C(=O)CC=3C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)OCCCCCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C66H77N5O5/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/h10,16-18,21-30,38-40,42-43,53,65,67,70H,1,11-15,19-20,31-37H2,2-9H3/b55-38?,58-40-,59-39?,64-52-/t42?,43-,53-,65?/m0/s1
InChIKeyGAUSDVZLVRYHPT-OSZNORFDSA-N
XLogP10.89
TPSA121.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.37
LogP ≤ 510.89
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 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 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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1c(C)c2[nH]c1=CC1=NC(=C(CC)C1C)/C=c1\[nH]c3c(c1C)C(=O)CC=3C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)OCCCCCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GAUSDVZLVRYHPT-OSZNORFDSA-N. The full InChI is InChI=1S/C66H77N5O5/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/h10,16-18,21-30,38-40,42-43,53,65,67,70H,1,11-15,19-20,31-37H2,2-9H3/b55-38?,58-40-,59-39?,64-52-/t42?,43-,53-,65?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1020.37 g/mol, XLogP of 10.89, 22 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(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 is sourced from PubChem (CID 158706462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).