5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

C118H140N9O34P5+2 — CID 157314816

About 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (PubChem CID 157314816) has the molecular formula C118H140N9O34P5+2 and a molecular weight of 2383.32 g/mol. Its IUPAC name is 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
• PubChem CID: 157314816
• Molecular Formula: C118H140N9O34P5+2
• Molecular Weight: 2383.32 g/mol
• Exact Mass: 2381.82
• IUPAC Name: 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCOP(=O)(O)OC3CCO[C@@H]3COP(=O)(O)OC3CCO[C@@H]3COP(=O)(O)OC3CCO[C@@H]3COP(=O)(O)OC3C[C@H](n4cc(/C=C\C(=O)CCCNC(=O)c5ccc(C6=c7cc8c9c(c7Oc7c6cc6c%10c7CCCN%10CCC6)CCC[N+]=9CCC8)c(C(=O)O)c5)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OCCCCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccccc3C2(C)C)=[N+](CCCO)c2ccccc21
• InChI: InChI=1S/C118H138N9O34P5/c1-117(2)90-34-12-15-37-93(90)124(58-24-60-128)103(117)39-7-5-8-40-104-118(3,4)91-35-13-16-38-94(91)125(104)59-25-62-151-163(139,140)158-95-49-63-147-99(95)72-153-164(141,142)159-96-50-64-148-100(96)73-154-165(143,144)160-97-51-65-149-101(97)74-155-166(145,146)161-98-69-107(156-102(98)75-152-162(137,138)150-61-18-6-17-52-119-105(130)47-48-106(131)126-70-81-28-10-9-26-76(81)41-42-77-27-11-14-36-92(77)126)127-71-82(114(133)121-116(127)136)43-45-83(129)31-19-53-120-113(132)80-44-46-84(87(68-80)115(134)135)108-88-66-78-29-20-54-122-56-22-32-85(109(78)122)111(88)157-112-86-33-23-57-123-55-21-30-79(110(86)123)67-89(108)112/h5,7-16,26-28,34-40,43-46,66-68,71,95-102,107,128H,6,17-25,29-33,47-65,69-70,72-75H2,1-4H3,(H7-2,119,120,121,130,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146)/p+2/b45-43-/t95?,96?,97?,98?,99-,100-,101-,102-,107-/m1/s1
• InChIKey: BDLVBAVAMXTAPQ-DRPMQQCOSA-P
• XLogP: 13.92
• TPSA: 545.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 51
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2383.32
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The IUPAC name of 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (CID 157314816) is 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

What is the SMILES notation for 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The canonical SMILES for 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCOP(=O)(O)OC3CCO[C@@H]3COP(=O)(O)OC3CCO[C@@H]3COP(=O)(O)OC3CCO[C@@H]3COP(=O)(O)OC3C[C@H](n4cc(/C=C\C(=O)CCCNC(=O)c5ccc(C6=c7cc8c9c(c7Oc7c6cc6c%10c7CCCN%10CCC6)CCC[N+]=9CCC8)c(C(=O)O)c5)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OCCCCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccccc3C2(C)C)=[N+](CCCO)c2ccccc21.

What is the InChIKey of 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The InChIKey is BDLVBAVAMXTAPQ-DRPMQQCOSA-P. The full InChI is InChI=1S/C118H138N9O34P5/c1-117(2)90-34-12-15-37-93(90)124(58-24-60-128)103(117)39-7-5-8-40-104-118(3,4)91-35-13-16-38-94(91)125(104)59-25-62-151-163(139,140)158-95-49-63-147-99(95)72-153-164(141,142)159-96-50-64-148-100(96)73-154-165(143,144)160-97-51-65-149-101(97)74-155-166(145,146)161-98-69-107(156-102(98)75-152-162(137,138)150-61-18-6-17-52-119-105(130)47-48-106(131)126-70-81-28-10-9-26-76(81)41-42-77-27-11-14-36-92(77)126)127-71-82(114(133)121-116(127)136)43-45-83(129)31-19-53-120-113(132)80-44-46-84(87(68-80)115(134)135)108-88-66-78-29-20-54-122-56-22-32-85(109(78)122)111(88)157-112-86-33-23-57-123-55-21-30-79(110(86)123)67-89(108)112/h5,7-16,26-28,34-40,43-46,66-68,71,95-102,107,128H,6,17-25,29-33,47-65,69-70,72-75H2,1-4H3,(H7-2,119,120,121,130,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146)/p+2/b45-43-/t95?,96?,97?,98?,99-,100-,101-,102-,107-/m1/s1.

What are the key properties of 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid has a molecular weight of 2383.32 g/mol, XLogP of 13.92, 51 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is sourced from PubChem (CID 157314816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).