7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione

C165H178N2O36 — CID 161207053

About 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione

7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione (PubChem CID 161207053) has the molecular formula C165H178N2O36 and a molecular weight of 2765.22 g/mol. Its IUPAC name is 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
• PubChem CID: 161207053
• Molecular Formula: C165H178N2O36
• Molecular Weight: 2765.22 g/mol
• Exact Mass: 2763.22
• IUPAC Name: 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
• SMILES: CCC(C)(CC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12)C(=O)OCc1c2ccccc2cc2ccccc12.CCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OCc1c2ccccc2cc2ccccc12.CCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC1CO1)C(=O)OCc1c2ccccc2cc2ccccc12.O=C(O)c1ccc2cc(O)ccc2c1.O=C1C=CC(=O)N1
• InChI: InChI=1S/C69H71NO14.C46H52O10.C35H44O7.C11H8O3.C4H3NO2/c1-9-66(6,62(77)82-36-52-48-20-12-10-18-43(48)31-44-19-11-13-21-49(44)52)37-68(8,64(79)83-39-69-53-24-16-14-22-50(53)55(51-23-15-17-25-54(51)69)56-57(69)59(74)70-58(56)73)38-67(7,33-40(2)60(75)84-65(3,4)5)63(78)81-35-47(72)34-80-61(76)45-27-26-42-32-46(71)29-28-41(42)30-45;1-8-45(6,42(51)55-27-39-37-15-11-9-13-32(37)22-33-14-10-12-16-38(33)39)28-46(7,24-29(2)40(49)56-44(3,4)5)43(52)54-26-36(48)25-53-41(50)34-18-17-31-23-35(47)20-19-30(31)21-34;1-8-34(6,22-35(7,32(38)40-20-26-19-39-26)18-23(2)30(36)42-33(3,4)5)31(37)41-21-29-27-15-11-9-13-24(27)17-25-14-10-12-16-28(25)29;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;6-3-1-2-4(7)5-3/h10-32,40,47,55-57,71-72H,9,33-39H2,1-8H3,(H,70,73,74);9-23,29,36,47-48H,8,24-28H2,1-7H3;9-17,23,26H,8,18-22H2,1-7H3;1-6,12H,(H,13,14);1-2H,(H,5,6,7)
• InChIKey: UVSWTFBXPBNTPX-UHFFFAOYSA-N
• XLogP: 28.55
• TPSA: 558.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 48
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2765.22
LogP ≤ 5	28.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione?

The IUPAC name of 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione (CID 161207053) is 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione.

What is the SMILES notation for 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione?

The canonical SMILES for 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione is CCC(C)(CC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12)C(=O)OCc1c2ccccc2cc2ccccc12.CCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OCc1c2ccccc2cc2ccccc12.CCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC1CO1)C(=O)OCc1c2ccccc2cc2ccccc12.O=C(O)c1ccc2cc(O)ccc2c1.O=C1C=CC(=O)N1.

What is the InChIKey of 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione?

The InChIKey is UVSWTFBXPBNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H71NO14.C46H52O10.C35H44O7.C11H8O3.C4H3NO2/c1-9-66(6,62(77)82-36-52-48-20-12-10-18-43(48)31-44-19-11-13-21-49(44)52)37-68(8,64(79)83-39-69-53-24-16-14-22-50(53)55(51-23-15-17-25-54(51)69)56-57(69)59(74)70-58(56)73)38-67(7,33-40(2)60(75)84-65(3,4)5)63(78)81-35-47(72)34-80-61(76)45-27-26-42-32-46(71)29-28-41(42)30-45;1-8-45(6,42(51)55-27-39-37-15-11-9-13-32(37)22-33-14-10-12-16-38(33)39)28-46(7,24-29(2)40(49)56-44(3,4)5)43(52)54-26-36(48)25-53-41(50)34-18-17-31-23-35(47)20-19-30(31)21-34;1-8-34(6,22-35(7,32(38)40-20-26-19-39-26)18-23(2)30(36)42-33(3,4)5)31(37)41-21-29-27-15-11-9-13-24(27)17-25-14-10-12-16-28(25)29;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;6-3-1-2-4(7)5-3/h10-32,40,47,55-57,71-72H,9,33-39H2,1-8H3,(H,70,73,74);9-23,29,36,47-48H,8,24-28H2,1-7H3;9-17,23,26H,8,18-22H2,1-7H3;1-6,12H,(H,13,14);1-2H,(H,5,6,7).

What are the key properties of 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione?

7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione has a molecular weight of 2765.22 g/mol, XLogP of 28.55, 48 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione is sourced from PubChem (CID 161207053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).