(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate

C61H62F3N12O11+ — CID 166950659

About (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate

(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate (PubChem CID 166950659) has the molecular formula C61H62F3N12O11+ and a molecular weight of 1196.23 g/mol. Its IUPAC name is (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate.

Molecular Properties

• Compound Name: (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate
• PubChem CID: 166950659
• Molecular Formula: C61H62F3N12O11+
• Molecular Weight: 1196.23 g/mol
• Exact Mass: 1195.46
• IUPAC Name: (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate
• SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(=O)N(C)CCN(C)C(=O)OCc3ccc(/N=N/c4ccc(O)c(C(=O)NCCCCC(=O)Oc5c(OC)ccc6cc7[n+](cc56)CCc5cc6c(cc5-7)OCO6)c4)cc3)n12
• InChI: InChI=1S/C61H61F3N12O11/c1-5-37-30-74(58(80)68-34-61(62,63)64)31-44(37)48-28-66-53-29-67-56-46(76(48)53)18-21-75(56)59(81)71(2)22-23-72(3)60(82)84-33-36-9-12-40(13-10-36)69-70-41-14-15-49(77)43(26-41)57(79)65-19-7-6-8-54(78)87-55-45-32-73-20-17-39-25-51-52(86-35-85-51)27-42(39)47(73)24-38(45)11-16-50(55)83-4/h9-16,18,21,24-29,32,37,44H,5-8,17,19-20,22-23,30-31,33-35H2,1-4H3,(H2-,65,68,69,77,79,80)/p+1/t37-,44+/m1/s1
• InChIKey: BRXRQZVTLPNHHN-JGKJRKSSSA-O
• XLogP: 9.58
• TPSA: 249.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.23
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate?

The IUPAC name of (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate (CID 166950659) is (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate.

What is the SMILES notation for (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate?

The canonical SMILES for (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(=O)N(C)CCN(C)C(=O)OCc3ccc(/N=N/c4ccc(O)c(C(=O)NCCCCC(=O)Oc5c(OC)ccc6cc7[n+](cc56)CCc5cc6c(cc5-7)OCO6)c4)cc3)n12.

What is the InChIKey of (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate?

The InChIKey is BRXRQZVTLPNHHN-JGKJRKSSSA-O. The full InChI is InChI=1S/C61H61F3N12O11/c1-5-37-30-74(58(80)68-34-61(62,63)64)31-44(37)48-28-66-53-29-67-56-46(76(48)53)18-21-75(56)59(81)71(2)22-23-72(3)60(82)84-33-36-9-12-40(13-10-36)69-70-41-14-15-49(77)43(26-41)57(79)65-19-7-6-8-54(78)87-55-45-32-73-20-17-39-25-51-52(86-35-85-51)27-42(39)47(73)24-38(45)11-16-50(55)83-4/h9-16,18,21,24-29,32,37,44H,5-8,17,19-20,22-23,30-31,33-35H2,1-4H3,(H2-,65,68,69,77,79,80)/p+1/t37-,44+/m1/s1.

What are the key properties of (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate?

(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate has a molecular weight of 1196.23 g/mol, XLogP of 9.58, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 5-[[5-[[4-[[2-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]pentanoate is sourced from PubChem (CID 166950659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).