[(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate

C118H141N10O34P5 — CID 174031451

About [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate

[(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate (PubChem CID 174031451) has the molecular formula C118H141N10O34P5 and a molecular weight of 2398.33 g/mol. Its IUPAC name is [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate
• PubChem CID: 174031451
• Molecular Formula: C118H141N10O34P5
• Molecular Weight: 2398.33 g/mol
• Exact Mass: 2396.83
• IUPAC Name: [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate
• SMILES: C=C1Cc2ccccc2CN(C(=O)CCC(=O)NCCCCCOP(=O)(O)OC[C@H]2O[C@@H](n3cc(/C=C\C(=O)NCCNC(=O)c4ccc(C5=c6cc7c8c(c6Oc6c5cc5c9c6CCCN9CCC5)CCC[N+]=8CCC7)c(C(=O)O)c4)c(=O)[nH]c3=O)CC2OP(=O)([O-])OC[C@H]2OCCC2OP(=O)(O)OC[C@H]2OCCC2OP(=O)(O)OC[C@H]2OCC[C@H]2OP(=O)([O-])OCCCN2/C(=C/C=C/C=C/C3=[N+](CCCO)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C118H141N10O34P5/c1-75-64-76-26-10-11-27-80(76)69-127(91-35-15-12-30-82(75)91)106(132)45-44-105(131)119-49-18-7-19-59-151-163(138,139)153-74-101-97(68-107(157-101)128-70-81(114(134)122-116(128)137)41-43-104(130)120-50-51-121-113(133)79-40-42-83(86(67-79)115(135)136)108-87-65-77-28-20-52-123-54-22-31-84(109(77)123)111(87)158-112-85-32-23-55-124-53-21-29-78(110(85)124)66-88(108)112)162-167(146,147)156-73-100-96(48-63-150-100)161-166(144,145)155-72-99-95(47-62-149-99)160-165(142,143)154-71-98-94(46-61-148-98)159-164(140,141)152-60-25-57-126-93-37-17-14-34-90(93)118(4,5)103(126)39-9-6-8-38-102-117(2,3)89-33-13-16-36-92(89)125(102)56-24-58-129/h6,8-17,26-27,30,33-43,65-67,70,94-101,107,129H,1,7,18-25,28-29,31-32,44-64,68-69,71-74H2,2-5H3,(H8-2,119,120,121,122,130,131,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147)/b43-41-/t94-,95?,96?,97?,98-,99-,100-,101-,107-/m1/s1
• InChIKey: JISBDVTVBZXXHG-WWQVHDTISA-N
• XLogP: 12.27
• TPSA: 563.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 50
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2398.33
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

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 [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate (CID 174031451) is [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate is C=C1Cc2ccccc2CN(C(=O)CCC(=O)NCCCCCOP(=O)(O)OC[C@H]2O[C@@H](n3cc(/C=C\C(=O)NCCNC(=O)c4ccc(C5=c6cc7c8c(c6Oc6c5cc5c9c6CCCN9CCC5)CCC[N+]=8CCC7)c(C(=O)O)c4)c(=O)[nH]c3=O)CC2OP(=O)([O-])OC[C@H]2OCCC2OP(=O)(O)OC[C@H]2OCCC2OP(=O)(O)OC[C@H]2OCC[C@H]2OP(=O)([O-])OCCCN2/C(=C/C=C/C=C/C3=[N+](CCCO)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)c2ccccc21.

What is the InChIKey of [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate?

The InChIKey is JISBDVTVBZXXHG-WWQVHDTISA-N. The full InChI is InChI=1S/C118H141N10O34P5/c1-75-64-76-26-10-11-27-80(76)69-127(91-35-15-12-30-82(75)91)106(132)45-44-105(131)119-49-18-7-19-59-151-163(138,139)153-74-101-97(68-107(157-101)128-70-81(114(134)122-116(128)137)41-43-104(130)120-50-51-121-113(133)79-40-42-83(86(67-79)115(135)136)108-87-65-77-28-20-52-123-54-22-31-84(109(77)123)111(87)158-112-85-32-23-55-124-53-21-29-78(110(85)124)66-88(108)112)162-167(146,147)156-73-100-96(48-63-150-100)161-166(144,145)155-72-99-95(47-62-149-99)160-165(142,143)154-71-98-94(46-61-148-98)159-164(140,141)152-60-25-57-126-93-37-17-14-34-90(93)118(4,5)103(126)39-9-6-8-38-102-117(2,3)89-33-13-16-36-92(89)125(102)56-24-58-129/h6,8-17,26-27,30,33-43,65-67,70,94-101,107,129H,1,7,18-25,28-29,31-32,44-64,68-69,71-74H2,2-5H3,(H8-2,119,120,121,122,130,131,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147)/b43-41-/t94-,95?,96?,97?,98-,99-,100-,101-,107-/m1/s1.

What are the key properties of [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate?

[(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate has a molecular weight of 2398.33 g/mol, XLogP of 12.27, 50 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(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)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[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-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 174031451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).