3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide

C88H96N4O10 — CID 177396819

IUPAC3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide
SMILESCCCCCCC[C@@H]1c2cc3c4c(C#Cc5ccncc5)c2OCOc2c1cc1c(c2-c2cccc(C(N)=O)c2)OCOc2c(cc5c(c2C#Cc2ccncc2)OCOc2c(cc(c(c2-c2cccc(C(N)=O)c2)OCO4)[C@H]3CCCCCCC)[C@@H]5CCCCCCC)[C@@H]1CCCCCCC
InChIInChI=1S/C88H96N4O10/c1-5-9-13-17-21-31-63-69-49-70-64(32-22-18-14-10-6-2)75-52-76-66(34-24-20-16-12-8-4)72-50-71-65(33-23-19-15-11-7-3)74-51-73(63)83-77(59-27-25-29-61(47-59)87(89)93)84(74)100-55-97-81(71)68(38-36-58-41-45-92-46-42-58)82(72)98-56-102-86(76)78(60-28-26-30-62(48-60)88(90)94)85(75)101-54-96-80(70)67(79(69)95-53-99-83)37-35-57-39-43-91-44-40-57/h25-30,39-52,63-66H,5-24,31-34,53-56H2,1-4H3,(H2,89,93)(H2,90,94)/t63-,64+,65+,66-
InChIKeyCPMUDDVHFDSHRM-UWDYIRNWSA-N
MW1369.75 g/mol
LogP20.01
Rot. Bonds28

About 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide

3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide (PubChem CID 177396819) has the molecular formula C88H96N4O10 and a molecular weight of 1369.75 g/mol. Its IUPAC name is 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide.

Molecular Properties

Compound Name3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide
PubChem CID177396819
Molecular FormulaC88H96N4O10
Molecular Weight1369.75 g/mol
Exact Mass1368.71
IUPAC Name3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide
SMILESCCCCCCC[C@@H]1c2cc3c4c(C#Cc5ccncc5)c2OCOc2c1cc1c(c2-c2cccc(C(N)=O)c2)OCOc2c(cc5c(c2C#Cc2ccncc2)OCOc2c(cc(c(c2-c2cccc(C(N)=O)c2)OCO4)[C@H]3CCCCCCC)[C@@H]5CCCCCCC)[C@@H]1CCCCCCC
InChIInChI=1S/C88H96N4O10/c1-5-9-13-17-21-31-63-69-49-70-64(32-22-18-14-10-6-2)75-52-76-66(34-24-20-16-12-8-4)72-50-71-65(33-23-19-15-11-7-3)74-51-73(63)83-77(59-27-25-29-61(47-59)87(89)93)84(74)100-55-97-81(71)68(38-36-58-41-45-92-46-42-58)82(72)98-56-102-86(76)78(60-28-26-30-62(48-60)88(90)94)85(75)101-54-96-80(70)67(79(69)95-53-99-83)37-35-57-39-43-91-44-40-57/h25-30,39-52,63-66H,5-24,31-34,53-56H2,1-4H3,(H2,89,93)(H2,90,94)/t63-,64+,65+,66-
InChIKeyCPMUDDVHFDSHRM-UWDYIRNWSA-N
XLogP20.01
TPSA185.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.75
LogP ≤ 520.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide with MolForge

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Related Compounds

4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine
CID 101120873
25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol
CID 102183352
1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]urea
CID 10772854
[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol
CID 45276809
6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 102212645
diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate
CID 45276962
[25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-27-yl] 2-[4-[[25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 101492305
6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene
CID 102594056
4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline
CID 102212649
6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene
CID 10975008
CID 136775419
CID 136775419
12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol
CID 102019805

Frequently Asked Questions

What is the IUPAC name of 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide?
The IUPAC name of 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide (CID 177396819) is 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide.
What is the SMILES notation for 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide?
The canonical SMILES for 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide is CCCCCCC[C@@H]1c2cc3c4c(C#Cc5ccncc5)c2OCOc2c1cc1c(c2-c2cccc(C(N)=O)c2)OCOc2c(cc5c(c2C#Cc2ccncc2)OCOc2c(cc(c(c2-c2cccc(C(N)=O)c2)OCO4)[C@H]3CCCCCCC)[C@@H]5CCCCCCC)[C@@H]1CCCCCCC.
What is the InChIKey of 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide?
The InChIKey is CPMUDDVHFDSHRM-UWDYIRNWSA-N. The full InChI is InChI=1S/C88H96N4O10/c1-5-9-13-17-21-31-63-69-49-70-64(32-22-18-14-10-6-2)75-52-76-66(34-24-20-16-12-8-4)72-50-71-65(33-23-19-15-11-7-3)74-51-73(63)83-77(59-27-25-29-61(47-59)87(89)93)84(74)100-55-97-81(71)68(38-36-58-41-45-92-46-42-58)82(72)98-56-102-86(76)78(60-28-26-30-62(48-60)88(90)94)85(75)101-54-96-80(70)67(79(69)95-53-99-83)37-35-57-39-43-91-44-40-57/h25-30,39-52,63-66H,5-24,31-34,53-56H2,1-4H3,(H2,89,93)(H2,90,94)/t63-,64+,65+,66-.
What are the key properties of 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide?
3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide has a molecular weight of 1369.75 g/mol, XLogP of 20.01, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(25R,29S,33R,37S)-18-(3-carbamoylphenyl)-25,29,33,37-tetraheptyl-12,39-bis(2-pyridin-4-ylethynyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]benzamide is sourced from PubChem (CID 177396819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).