octadodecyl 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-octacarboxylate

C136H210N8O16 — CID 137286359

IUPACoctadodecyl 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-octacarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc2c(cc1C(=O)OCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc41)-c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc1-3)c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc21
InChIInChI=1S/C136H210N8O16/c1-9-17-25-33-41-49-57-65-73-81-89-153-129(145)113-97-105-106(98-114(113)130(146)154-90-82-74-66-58-50-42-34-26-18-10-2)122-137-121(105)141-123-107-99-115(131(147)155-91-83-75-67-59-51-43-35-27-19-11-3)116(132(148)156-92-84-76-68-60-52-44-36-28-20-12-4)100-108(107)125(138-123)143-127-111-103-119(135(151)159-95-87-79-71-63-55-47-39-31-23-15-7)120(136(152)160-96-88-80-72-64-56-48-40-32-24-16-8)104-112(111)128(140-127)144-126-110-102-118(134(150)158-94-86-78-70-62-54-46-38-30-22-14-6)117(101-109(110)124(139-126)142-122)133(149)157-93-85-77-69-61-53-45-37-29-21-13-5/h97-104H,9-96H2,1-8H3,(H2,137,138,139,140,141,142,143,144)
InChIKeyFJWKPMLUOGCBMO-UHFFFAOYSA-N
MW2213.22 g/mol
LogP39.49
Rot. Bonds96

About octadodecyl 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-octacarboxylate

octadodecyl 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-octacarboxylate (PubChem CID 137286359) has the molecular formula C136H210N8O16 and a molecular weight of 2213.22 g/mol. Its IUPAC name is octadodecyl 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-octacarboxylate.

Molecular Properties

Compound Nameoctadodecyl 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-octacarboxylate
PubChem CID137286359
Molecular FormulaC136H210N8O16
Molecular Weight2213.22 g/mol
Exact Mass2211.59
IUPAC Nameoctadodecyl 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-octacarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc2c(cc1C(=O)OCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc41)-c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc1-3)c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc21
InChIInChI=1S/C136H210N8O16/c1-9-17-25-33-41-49-57-65-73-81-89-153-129(145)113-97-105-106(98-114(113)130(146)154-90-82-74-66-58-50-42-34-26-18-10-2)122-137-121(105)141-123-107-99-115(131(147)155-91-83-75-67-59-51-43-35-27-19-11-3)116(132(148)156-92-84-76-68-60-52-44-36-28-20-12-4)100-108(107)125(138-123)143-127-111-103-119(135(151)159-95-87-79-71-63-55-47-39-31-23-15-7)120(136(152)160-96-88-80-72-64-56-48-40-32-24-16-8)104-112(111)128(140-127)144-126-110-102-118(134(150)158-94-86-78-70-62-54-46-38-30-22-14-6)117(101-109(110)124(139-126)142-122)133(149)157-93-85-77-69-61-53-45-37-29-21-13-5/h97-104H,9-96H2,1-8H3,(H2,137,138,139,140,141,142,143,144)
InChIKeyFJWKPMLUOGCBMO-UHFFFAOYSA-N
XLogP39.49
TPSA319.32 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds96
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002213.22
LogP ≤ 539.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octadodecyl 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-octacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octadodecyl 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-octacarboxylate?
The IUPAC name of octadodecyl 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-octacarboxylate (CID 137286359) is octadodecyl 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-octacarboxylate.
What is the SMILES notation for octadodecyl 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-octacarboxylate?
The canonical SMILES for octadodecyl 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-octacarboxylate is CCCCCCCCCCCCOC(=O)c1cc2c(cc1C(=O)OCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc41)-c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc1-3)c1cc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)cc21.
What is the InChIKey of octadodecyl 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-octacarboxylate?
The InChIKey is FJWKPMLUOGCBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H210N8O16/c1-9-17-25-33-41-49-57-65-73-81-89-153-129(145)113-97-105-106(98-114(113)130(146)154-90-82-74-66-58-50-42-34-26-18-10-2)122-137-121(105)141-123-107-99-115(131(147)155-91-83-75-67-59-51-43-35-27-19-11-3)116(132(148)156-92-84-76-68-60-52-44-36-28-20-12-4)100-108(107)125(138-123)143-127-111-103-119(135(151)159-95-87-79-71-63-55-47-39-31-23-15-7)120(136(152)160-96-88-80-72-64-56-48-40-32-24-16-8)104-112(111)128(140-127)144-126-110-102-118(134(150)158-94-86-78-70-62-54-46-38-30-22-14-6)117(101-109(110)124(139-126)142-122)133(149)157-93-85-77-69-61-53-45-37-29-21-13-5/h97-104H,9-96H2,1-8H3,(H2,137,138,139,140,141,142,143,144).
What are the key properties of octadodecyl 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-octacarboxylate?
octadodecyl 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-octacarboxylate has a molecular weight of 2213.22 g/mol, XLogP of 39.49, 96 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for octadodecyl 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-octacarboxylate is sourced from PubChem (CID 137286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).