6,7,15,16,24,25,33,34-octadodecoxy-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

C128H210N8O8 — CID 135475491

IUPAC6,7,15,16,24,25,33,34-octadodecoxy-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
SMILESCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc41)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-3)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21
InChIInChI=1S/C128H210N8O8/c1-9-17-25-33-41-49-57-65-73-81-89-137-113-97-105-106(98-114(113)138-90-82-74-66-58-50-42-34-26-18-10-2)122-129-121(105)133-123-107-99-115(139-91-83-75-67-59-51-43-35-27-19-11-3)116(140-92-84-76-68-60-52-44-36-28-20-12-4)100-108(107)125(130-123)135-127-111-103-119(143-95-87-79-71-63-55-47-39-31-23-15-7)120(144-96-88-80-72-64-56-48-40-32-24-16-8)104-112(111)128(132-127)136-126-110-102-118(142-94-86-78-70-62-54-46-38-30-22-14-6)117(101-109(110)124(131-126)134-122)141-93-85-77-69-61-53-45-37-29-21-13-5/h97-104H,9-96H2,1-8H3,(H2,129,130,131,132,133,134,135,136)
InChIKeyUDWYIJQPAOSZGA-UHFFFAOYSA-N
MW1989.14 g/mol
LogP41.27
Rot. Bonds96

About 6,7,15,16,24,25,33,34-octadodecoxy-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-octadodecoxy-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 135475491) has the molecular formula C128H210N8O8 and a molecular weight of 1989.14 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octadodecoxy-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-octadodecoxy-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 CID135475491
Molecular FormulaC128H210N8O8
Molecular Weight1989.14 g/mol
Exact Mass1987.63
IUPAC Name6,7,15,16,24,25,33,34-octadodecoxy-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
SMILESCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc41)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-3)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21
InChIInChI=1S/C128H210N8O8/c1-9-17-25-33-41-49-57-65-73-81-89-137-113-97-105-106(98-114(113)138-90-82-74-66-58-50-42-34-26-18-10-2)122-129-121(105)133-123-107-99-115(139-91-83-75-67-59-51-43-35-27-19-11-3)116(140-92-84-76-68-60-52-44-36-28-20-12-4)100-108(107)125(130-123)135-127-111-103-119(143-95-87-79-71-63-55-47-39-31-23-15-7)120(144-96-88-80-72-64-56-48-40-32-24-16-8)104-112(111)128(132-127)136-126-110-102-118(142-94-86-78-70-62-54-46-38-30-22-14-6)117(101-109(110)124(131-126)134-122)141-93-85-77-69-61-53-45-37-29-21-13-5/h97-104H,9-96H2,1-8H3,(H2,129,130,131,132,133,134,135,136)
InChIKeyUDWYIJQPAOSZGA-UHFFFAOYSA-N
XLogP41.27
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds96
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001989.14
LogP ≤ 541.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octadodecoxy-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

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octadodecoxy-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-octadodecoxy-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 135475491) is 6,7,15,16,24,25,33,34-octadodecoxy-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-octadodecoxy-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-octadodecoxy-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 CCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc41)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-3)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octadodecoxy-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 UDWYIJQPAOSZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H210N8O8/c1-9-17-25-33-41-49-57-65-73-81-89-137-113-97-105-106(98-114(113)138-90-82-74-66-58-50-42-34-26-18-10-2)122-129-121(105)133-123-107-99-115(139-91-83-75-67-59-51-43-35-27-19-11-3)116(140-92-84-76-68-60-52-44-36-28-20-12-4)100-108(107)125(130-123)135-127-111-103-119(143-95-87-79-71-63-55-47-39-31-23-15-7)120(144-96-88-80-72-64-56-48-40-32-24-16-8)104-112(111)128(132-127)136-126-110-102-118(142-94-86-78-70-62-54-46-38-30-22-14-6)117(101-109(110)124(131-126)134-122)141-93-85-77-69-61-53-45-37-29-21-13-5/h97-104H,9-96H2,1-8H3,(H2,129,130,131,132,133,134,135,136).
What are the key properties of 6,7,15,16,24,25,33,34-octadodecoxy-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-octadodecoxy-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 1989.14 g/mol, XLogP of 41.27, 96 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octadodecoxy-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 135475491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).