19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate

C87H94N8O9 — CID 156599620

About 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate

19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 156599620) has the molecular formula C87H94N8O9 and a molecular weight of 1395.76 g/mol. Its IUPAC name is 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 156599620
• Molecular Formula: C87H94N8O9
• Molecular Weight: 1395.76 g/mol
• Exact Mass: 1394.71
• IUPAC Name: 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate
• SMILES: COc1ccc(COC(=O)c2cc(C(=O)OCc3ccc(-c4cn(C(Cc5ccccc5)C(=O)OC(C)C)nn4)c(C)c3)cc(-n3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)c2)cc1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
• InChI: InChI=1S/C54H58N6O7.C33H36N2O2/c1-34(2)67-52(63)49(23-36-14-12-11-13-15-36)60-31-48(56-58-60)46-21-18-38(22-35(46)3)33-66-51(62)41-24-40(50(61)65-32-37-16-19-45(64-10)20-17-37)27-44(28-41)59-30-47(55-57-59)39-25-42(53(4,5)6)29-43(26-39)54(7,8)9;1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1/h11-22,24-31,34,49H,23,32-33H2,1-10H3;8-9,12-23H,1-7,10-11,24-25H2
• InChIKey: VQZLFOOHPNCMNN-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 193.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.76
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate (CID 156599620) is 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate is COc1ccc(COC(=O)c2cc(C(=O)OCc3ccc(-c4cn(C(Cc5ccccc5)C(=O)OC(C)C)nn4)c(C)c3)cc(-n3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)c2)cc1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2.

What is the InChIKey of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is VQZLFOOHPNCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N6O7.C33H36N2O2/c1-34(2)67-52(63)49(23-36-14-12-11-13-15-36)60-31-48(56-58-60)46-21-18-38(22-35(46)3)33-66-51(62)41-24-40(50(61)65-32-37-16-19-45(64-10)20-17-37)27-44(28-41)59-30-47(55-57-59)39-25-42(53(4,5)6)29-43(26-39)54(7,8)9;1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1/h11-22,24-31,34,49H,23,32-33H2,1-10H3;8-9,12-23H,1-7,10-11,24-25H2.

What are the key properties of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate?

19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 1395.76 g/mol, XLogP of 18.65, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;1-O-[(4-methoxyphenyl)methyl] 3-O-[[3-methyl-4-[1-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)triazol-4-yl]phenyl]methyl] 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 156599620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).