6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C88H130N8O32 — CID 135848294

IUPAC6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCOCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc41)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-3)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc21
InChIInChI=1S/C88H130N8O32/c1-97-9-17-105-25-33-113-41-49-121-73-57-65-66(58-74(73)122-50-42-114-34-26-106-18-10-98-2)82-89-81(65)93-83-67-59-75(123-51-43-115-35-27-107-19-11-99-3)76(124-52-44-116-36-28-108-20-12-100-4)60-68(67)85(90-83)95-87-71-63-79(127-55-47-119-39-31-111-23-15-103-7)80(128-56-48-120-40-32-112-24-16-104-8)64-72(71)88(92-87)96-86-70-62-78(126-54-46-118-38-30-110-22-14-102-6)77(61-69(70)84(91-86)94-82)125-53-45-117-37-29-109-21-13-101-5/h57-64H,9-56H2,1-8H3,(H2,89,90,91,92,93,94,95,96)
InChIKeyFESICHPWFFBXRF-UHFFFAOYSA-N
MW1812.03 g/mol
LogP7.34
Rot. Bonds80

About 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135848294) has the molecular formula C88H130N8O32 and a molecular weight of 1812.03 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID135848294
Molecular FormulaC88H130N8O32
Molecular Weight1812.03 g/mol
Exact Mass1810.88
IUPAC Name6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCOCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc41)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-3)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc21
InChIInChI=1S/C88H130N8O32/c1-97-9-17-105-25-33-113-41-49-121-73-57-65-66(58-74(73)122-50-42-114-34-26-106-18-10-98-2)82-89-81(65)93-83-67-59-75(123-51-43-115-35-27-107-19-11-99-3)76(124-52-44-116-36-28-108-20-12-100-4)60-68(67)85(90-83)95-87-71-63-79(127-55-47-119-39-31-111-23-15-103-7)80(128-56-48-120-40-32-112-24-16-104-8)64-72(71)88(92-87)96-86-70-62-78(126-54-46-118-38-30-110-22-14-102-6)77(61-69(70)84(91-86)94-82)125-53-45-117-37-29-109-21-13-101-5/h57-64H,9-56H2,1-8H3,(H2,89,90,91,92,93,94,95,96)
InChIKeyFESICHPWFFBXRF-UHFFFAOYSA-N
XLogP7.34
TPSA404.28 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds80
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001812.03
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135848294) is 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is COCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc41)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-3)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is FESICHPWFFBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H130N8O32/c1-97-9-17-105-25-33-113-41-49-121-73-57-65-66(58-74(73)122-50-42-114-34-26-106-18-10-98-2)82-89-81(65)93-83-67-59-75(123-51-43-115-35-27-107-19-11-99-3)76(124-52-44-116-36-28-108-20-12-100-4)60-68(67)85(90-83)95-87-71-63-79(127-55-47-119-39-31-111-23-15-103-7)80(128-56-48-120-40-32-112-24-16-104-8)64-72(71)88(92-87)96-86-70-62-78(126-54-46-118-38-30-110-22-14-102-6)77(61-69(70)84(91-86)94-82)125-53-45-117-37-29-109-21-13-101-5/h57-64H,9-56H2,1-8H3,(H2,89,90,91,92,93,94,95,96).
What are the key properties of 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1812.03 g/mol, XLogP of 7.34, 80 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135848294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).