4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid

C55H67N7O13 — CID 171488910

About 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid

4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid (PubChem CID 171488910) has the molecular formula C55H67N7O13 and a molecular weight of 1034.18 g/mol. Its IUPAC name is 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid
• PubChem CID: 171488910
• Molecular Formula: C55H67N7O13
• Molecular Weight: 1034.18 g/mol
• Exact Mass: 1033.48
• IUPAC Name: 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)[C@@H]1C
• InChI: InChI=1S/C55H67N7O13/c1-27(2)24-61-21-19-55(20-22-61)57-42-39-40-47(66)33(8)50-41(39)51(68)54(9,75-50)73-23-18-37(72-10)30(5)49(74-38(63)26-62-25-36(59-60-62)34-14-16-35(17-15-34)53(70)71)32(7)46(65)31(6)45(64)28(3)12-11-13-29(4)52(69)56-44(48(40)67)43(42)58-55/h11-18,23,25,27-28,30-32,37,45-46,49,57,64-67H,19-22,24,26H2,1-10H3,(H,70,71)/b12-11+,23-18+,29-13-,56-44-/t28-,30+,31+,32+,37-,45-,46+,49+,54-/m0/s1
• InChIKey: NICZCGKUXMFYAX-NAJXGJLUSA-N
• XLogP: 5.39
• TPSA: 277.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1034.18
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid?

The IUPAC name of 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid (CID 171488910) is 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)[C@@H]1C.

What is the InChIKey of 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid?

The InChIKey is NICZCGKUXMFYAX-NAJXGJLUSA-N. The full InChI is InChI=1S/C55H67N7O13/c1-27(2)24-61-21-19-55(20-22-61)57-42-39-40-47(66)33(8)50-41(39)51(68)54(9,75-50)73-23-18-37(72-10)30(5)49(74-38(63)26-62-25-36(59-60-62)34-14-16-35(17-15-34)53(70)71)32(7)46(65)31(6)45(64)28(3)12-11-13-29(4)52(69)56-44(48(40)67)43(42)58-55/h11-18,23,25,27-28,30-32,37,45-46,49,57,64-67H,19-22,24,26H2,1-10H3,(H,70,71)/b12-11+,23-18+,29-13-,56-44-/t28-,30+,31+,32+,37-,45-,46+,49+,54-/m0/s1.

What are the key properties of 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid?

4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid has a molecular weight of 1034.18 g/mol, XLogP of 5.39, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-oxo-2-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl]oxyethyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 171488910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).