20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane

C255H443N7O20S4 — CID 164979855

IUPAC20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane
SMILESC.C.C.CN(C)CCC/C=C\C1CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCCC(/C=C\CCCN(C)C)CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCC1.CN(C)CCCC(=O)OC1CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCCC(OC(=O)CCCN(C)C)CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCC1.O=C1CCCC=CCC=CCCCCCCCCOC(CSSCC2=CN=CC2)COCCCCCCCCC=CCC=CCCCCOCC(=O)CCCC=CCC=CCCCCCCCOC(CSSCc2cnc[nH]2)COCCCCCCC=CCC=CCCCCOC1
InChIInChI=1S/C86H150N2O4.C84H146N2O8.C82H135N3O8S4.3CH4/c1-87(2)79-67-57-63-75-83-71-59-49-41-33-25-17-9-5-13-21-29-37-45-53-65-77-85(89)92-82-70-56-48-40-32-24-16-8-12-20-28-36-44-52-62-74-84(76-64-58-68-80-88(3)4)72-60-50-42-34-26-18-10-6-14-22-30-38-46-54-66-78-86(90)91-81-69-55-47-39-31-23-15-7-11-19-27-35-43-51-61-73-83;1-85(2)75-65-73-83(89)93-79-67-57-49-41-33-25-17-9-5-13-21-29-37-45-53-61-71-81(87)92-78-64-56-48-40-32-24-16-8-12-20-28-36-44-52-60-70-80(94-84(90)74-66-76-86(3)4)68-58-50-42-34-26-18-10-6-14-22-30-38-46-54-62-72-82(88)91-77-63-55-47-39-31-23-15-7-11-19-27-35-43-51-59-69-79;86-79-56-48-40-32-24-16-8-2-5-14-22-30-38-46-54-64-92-81(74-96-94-72-77-58-59-83-66-77)70-90-62-52-44-36-28-20-11-4-1-3-10-18-26-34-42-50-60-88-69-80(87)57-49-41-33-25-17-9-6-15-23-31-39-47-55-65-93-82(75-97-95-73-78-67-84-76-85-78)71-91-63-53-45-37-29-21-13-7-12-19-27-35-43-51-61-89-68-79;;;/h5-8,13-16,29-32,37-40,63-64,75-76,83-84H,9-12,17-28,33-36,41-62,65-74,77-82H2,1-4H3;5-8,13-16,29-32,37-40,79-80H,9-12,17-28,33-36,41-78H2,1-4H3;1-3,6-9,13,18-19,24-27,32-33,59,66-67,76,81-82H,4-5,10-12,14-17,20-23,28-31,34-58,60-65,68-75H2,(H,84,85);3*1H4/b13-5?,14-6?,15-7?,16-8?,37-29?,38-30?,39-31?,40-32?,75-63-,76-64-;;;;;
InChIKeyFIBLCBVFXBFSCO-GJWGNVDASA-N
MW4055.65 g/mol
LogP74.99
Rot. Bonds30

About 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane

20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane (PubChem CID 164979855) has the molecular formula C255H443N7O20S4 and a molecular weight of 4055.65 g/mol. Its IUPAC name is 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane.

Molecular Properties

Compound Name20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane
PubChem CID164979855
Molecular FormulaC255H443N7O20S4
Molecular Weight4055.65 g/mol
Exact Mass4052.27
IUPAC Name20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane
SMILESC.C.C.CN(C)CCC/C=C\C1CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCCC(/C=C\CCCN(C)C)CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCC1.CN(C)CCCC(=O)OC1CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCCC(OC(=O)CCCN(C)C)CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCC1.O=C1CCCC=CCC=CCCCCCCCCOC(CSSCC2=CN=CC2)COCCCCCCCCC=CCC=CCCCCOCC(=O)CCCC=CCC=CCCCCCCCOC(CSSCc2cnc[nH]2)COCCCCCCC=CCC=CCCCCOC1
InChIInChI=1S/C86H150N2O4.C84H146N2O8.C82H135N3O8S4.3CH4/c1-87(2)79-67-57-63-75-83-71-59-49-41-33-25-17-9-5-13-21-29-37-45-53-65-77-85(89)92-82-70-56-48-40-32-24-16-8-12-20-28-36-44-52-62-74-84(76-64-58-68-80-88(3)4)72-60-50-42-34-26-18-10-6-14-22-30-38-46-54-66-78-86(90)91-81-69-55-47-39-31-23-15-7-11-19-27-35-43-51-61-73-83;1-85(2)75-65-73-83(89)93-79-67-57-49-41-33-25-17-9-5-13-21-29-37-45-53-61-71-81(87)92-78-64-56-48-40-32-24-16-8-12-20-28-36-44-52-60-70-80(94-84(90)74-66-76-86(3)4)68-58-50-42-34-26-18-10-6-14-22-30-38-46-54-62-72-82(88)91-77-63-55-47-39-31-23-15-7-11-19-27-35-43-51-59-69-79;86-79-56-48-40-32-24-16-8-2-5-14-22-30-38-46-54-64-92-81(74-96-94-72-77-58-59-83-66-77)70-90-62-52-44-36-28-20-11-4-1-3-10-18-26-34-42-50-60-88-69-80(87)57-49-41-33-25-17-9-6-15-23-31-39-47-55-65-93-82(75-97-95-73-78-67-84-76-85-78)71-91-63-53-45-37-29-21-13-7-12-19-27-35-43-51-61-89-68-79;;;/h5-8,13-16,29-32,37-40,63-64,75-76,83-84H,9-12,17-28,33-36,41-62,65-74,77-82H2,1-4H3;5-8,13-16,29-32,37-40,79-80H,9-12,17-28,33-36,41-78H2,1-4H3;1-3,6-9,13,18-19,24-27,32-33,59,66-67,76,81-82H,4-5,10-12,14-17,20-23,28-31,34-58,60-65,68-75H2,(H,84,85);3*1H4/b13-5?,14-6?,15-7?,16-8?,37-29?,38-30?,39-31?,40-32?,75-63-,76-64-;;;;;
InChIKeyFIBLCBVFXBFSCO-GJWGNVDASA-N
XLogP74.99
TPSA301.32 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004055.65
LogP ≤ 574.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane?
The IUPAC name of 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane (CID 164979855) is 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane.
What is the SMILES notation for 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane?
The canonical SMILES for 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane is C.C.C.CN(C)CCC/C=C\C1CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCCC(/C=C\CCCN(C)C)CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCC1.CN(C)CCCC(=O)OC1CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCCC(OC(=O)CCCN(C)C)CCCCCCCCC=CCC=CCCCCOC(=O)CCCCC=CCC=CCCCCCCCC1.O=C1CCCC=CCC=CCCCCCCCCOC(CSSCC2=CN=CC2)COCCCCCCCCC=CCC=CCCCCOCC(=O)CCCC=CCC=CCCCCCCCOC(CSSCc2cnc[nH]2)COCCCCCCC=CCC=CCCCCOC1.
What is the InChIKey of 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane?
The InChIKey is FIBLCBVFXBFSCO-GJWGNVDASA-N. The full InChI is InChI=1S/C86H150N2O4.C84H146N2O8.C82H135N3O8S4.3CH4/c1-87(2)79-67-57-63-75-83-71-59-49-41-33-25-17-9-5-13-21-29-37-45-53-65-77-85(89)92-82-70-56-48-40-32-24-16-8-12-20-28-36-44-52-62-74-84(76-64-58-68-80-88(3)4)72-60-50-42-34-26-18-10-6-14-22-30-38-46-54-66-78-86(90)91-81-69-55-47-39-31-23-15-7-11-19-27-35-43-51-61-73-83;1-85(2)75-65-73-83(89)93-79-67-57-49-41-33-25-17-9-5-13-21-29-37-45-53-61-71-81(87)92-78-64-56-48-40-32-24-16-8-12-20-28-36-44-52-60-70-80(94-84(90)74-66-76-86(3)4)68-58-50-42-34-26-18-10-6-14-22-30-38-46-54-62-72-82(88)91-77-63-55-47-39-31-23-15-7-11-19-27-35-43-51-59-69-79;86-79-56-48-40-32-24-16-8-2-5-14-22-30-38-46-54-64-92-81(74-96-94-72-77-58-59-83-66-77)70-90-62-52-44-36-28-20-11-4-1-3-10-18-26-34-42-50-60-88-69-80(87)57-49-41-33-25-17-9-6-15-23-31-39-47-55-65-93-82(75-97-95-73-78-67-84-76-85-78)71-91-63-53-45-37-29-21-13-7-12-19-27-35-43-51-61-89-68-79;;;/h5-8,13-16,29-32,37-40,63-64,75-76,83-84H,9-12,17-28,33-36,41-62,65-74,77-82H2,1-4H3;5-8,13-16,29-32,37-40,79-80H,9-12,17-28,33-36,41-78H2,1-4H3;1-3,6-9,13,18-19,24-27,32-33,59,66-67,76,81-82H,4-5,10-12,14-17,20-23,28-31,34-58,60-65,68-75H2,(H,84,85);3*1H4/b13-5?,14-6?,15-7?,16-8?,37-29?,38-30?,39-31?,40-32?,75-63-,76-64-;;;;;.
What are the key properties of 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane?
20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane has a molecular weight of 4055.65 g/mol, XLogP of 74.99, 30 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 20,57-bis[(Z)-5-(dimethylamino)pent-1-enyl]-1,38-dioxacyclotetraheptaconta-7,10,29,32,44,47,66,69-octaene-2,39-dione;[56-[4-(dimethylamino)butanoyloxy]-37,74-dioxo-1,38-dioxacyclotetraheptaconta-6,9,28,31,43,46,65,68-octaen-19-yl] 4-(dimethylamino)butanoate;2-[(1H-imidazol-5-ylmethyldisulfanyl)methyl]-40-[(3H-pyrrol-4-ylmethyldisulfanyl)methyl]-1,4,20,39,42,60-hexaoxacycloheptaheptaconta-11,14,26,29,51,54,66,69-octaene-22,62-dione;methane is sourced from PubChem (CID 164979855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).