2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid

C74H90N2O14 — CID 101443837

IUPAC2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid
SMILESCCCCCCCC1c2cc3c4c(OCC(=O)O)c2OCOc2c5cc(c(c2-c2ccncc2)OCOc2c6cc(c(c2OCC(=O)O)OCOc2c1cc(c(c2-c1ccncc1)OCO4)C6CCCCCCC)C5CCCCCCC)C3CCCCCCC
InChIInChI=1S/C74H90N2O14/c1-5-9-13-17-21-25-49-53-37-54-50(26-22-18-14-10-6-2)59-40-60-52(28-24-20-16-12-8-4)56-38-55-51(27-23-19-15-11-7-3)58-39-57(49)69-73(81-41-61(77)78)70(58)89-45-85-66(54)63(47-29-33-75-34-30-47)65(53)83-43-88-72(60)74(82-42-62(79)80)71(59)90-46-86-67(55)64(68(56)84-44-87-69)48-31-35-76-36-32-48/h29-40,49-52H,5-28,41-46H2,1-4H3,(H,77,78)(H,79,80)
InChIKeyHUVQBHLMZJRETE-UHFFFAOYSA-N
MW1231.53 g/mol
LogP17.94
Rot. Bonds32

About 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid

2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid (PubChem CID 101443837) has the molecular formula C74H90N2O14 and a molecular weight of 1231.53 g/mol. Its IUPAC name is 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid
PubChem CID101443837
Molecular FormulaC74H90N2O14
Molecular Weight1231.53 g/mol
Exact Mass1230.64
IUPAC Name2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid
SMILESCCCCCCCC1c2cc3c4c(OCC(=O)O)c2OCOc2c5cc(c(c2-c2ccncc2)OCOc2c6cc(c(c2OCC(=O)O)OCOc2c1cc(c(c2-c1ccncc1)OCO4)C6CCCCCCC)C5CCCCCCC)C3CCCCCCC
InChIInChI=1S/C74H90N2O14/c1-5-9-13-17-21-25-49-53-37-54-50(26-22-18-14-10-6-2)59-40-60-52(28-24-20-16-12-8-4)56-38-55-51(27-23-19-15-11-7-3)58-39-57(49)69-73(81-41-61(77)78)70(58)89-45-85-66(54)63(47-29-33-75-34-30-47)65(53)83-43-88-72(60)74(82-42-62(79)80)71(59)90-46-86-67(55)64(68(56)84-44-87-69)48-31-35-76-36-32-48/h29-40,49-52H,5-28,41-46H2,1-4H3,(H,77,78)(H,79,80)
InChIKeyHUVQBHLMZJRETE-UHFFFAOYSA-N
XLogP17.94
TPSA192.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.53
LogP ≤ 517.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid (CID 101443837) is 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid is CCCCCCCC1c2cc3c4c(OCC(=O)O)c2OCOc2c5cc(c(c2-c2ccncc2)OCOc2c6cc(c(c2OCC(=O)O)OCOc2c1cc(c(c2-c1ccncc1)OCO4)C6CCCCCCC)C5CCCCCCC)C3CCCCCCC.
What is the InChIKey of 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid?
The InChIKey is HUVQBHLMZJRETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H90N2O14/c1-5-9-13-17-21-25-49-53-37-54-50(26-22-18-14-10-6-2)59-40-60-52(28-24-20-16-12-8-4)56-38-55-51(27-23-19-15-11-7-3)58-39-57(49)69-73(81-41-61(77)78)70(58)89-45-85-66(54)63(47-29-33-75-34-30-47)65(53)83-43-88-72(60)74(82-42-62(79)80)71(59)90-46-86-67(55)64(68(56)84-44-87-69)48-31-35-76-36-32-48/h29-40,49-52H,5-28,41-46H2,1-4H3,(H,77,78)(H,79,80).
What are the key properties of 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid?
2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid has a molecular weight of 1231.53 g/mol, XLogP of 17.94, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[18-(carboxymethoxy)-25,29,33,37-tetraheptyl-12,39-dipyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,28.07,26.011,32.013,30.017,36.019,34]tetraconta-1(38),5(28),6,11(32),12,17,19(34),23(39),24(40),26,30,35-dodecaen-6-yl]oxy]acetic acid is sourced from PubChem (CID 101443837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).