3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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

C63H51Cl2N4O12+ — CID 25088551

About 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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

3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 25088551) has the molecular formula C63H51Cl2N4O12+ and a molecular weight of 1127.02 g/mol. Its IUPAC name is 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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: 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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: 25088551
• Molecular Formula: C63H51Cl2N4O12+
• Molecular Weight: 1127.02 g/mol
• Exact Mass: 1125.29
• IUPAC Name: 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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: O=C(NCc1c(O)ccc2c(-c3cc(C(O)O)ccc3C(=O)O)c3ccc(=O)cc-3oc12)c1ccc(CNC(=O)c2cc(Cl)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(C(=O)O)c2Cl)cc1
• InChI: InChI=1S/C63H50Cl2N4O12/c64-46-27-44(53(65)52(63(78)79)51(46)50-42-23-32-5-1-19-68-21-3-7-39(54(32)68)57(42)81-58-40-8-4-22-69-20-2-6-33(55(40)69)24-43(50)58)60(73)66-28-30-9-11-31(12-10-30)59(72)67-29-45-47(71)18-17-38-49(37-16-14-35(70)26-48(37)80-56(38)45)41-25-34(61(74)75)13-15-36(41)62(76)77/h9-18,23-27,61,74-75H,1-8,19-22,28-29H2,(H4-,66,67,70,71,72,73,76,77,78,79)/p+1
• InChIKey: QEFVRROJRGLQSI-UHFFFAOYSA-O
• XLogP: 8.25
• TPSA: 239.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.02
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 25088551) is 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 O=C(NCc1c(O)ccc2c(-c3cc(C(O)O)ccc3C(=O)O)c3ccc(=O)cc-3oc12)c1ccc(CNC(=O)c2cc(Cl)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(C(=O)O)c2Cl)cc1.

What is the InChIKey of 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 QEFVRROJRGLQSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H50Cl2N4O12/c64-46-27-44(53(65)52(63(78)79)51(46)50-42-23-32-5-1-19-68-21-3-7-39(54(32)68)57(42)81-58-40-8-4-22-69-20-2-6-33(55(40)69)24-43(50)58)60(73)66-28-30-9-11-31(12-10-30)59(72)67-29-45-47(71)18-17-38-49(37-16-14-35(70)26-48(37)80-56(38)45)41-25-34(61(74)75)13-15-36(41)62(76)77/h9-18,23-27,61,74-75H,1-8,19-22,28-29H2,(H4-,66,67,70,71,72,73,76,77,78,79)/p+1.

What are the key properties of 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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?

3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 1127.02 g/mol, XLogP of 8.25, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(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 25088551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).