1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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

C164H176N2O36 — CID 157331188

About 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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

1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 157331188) has the molecular formula C164H176N2O36 and a molecular weight of 2751.19 g/mol. Its IUPAC name is 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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: 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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: 157331188
• Molecular Formula: C164H176N2O36
• Molecular Weight: 2751.19 g/mol
• Exact Mass: 2749.20
• IUPAC Name: 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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: CC(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12)C(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OC(C)(C)C.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/C68H69NO14.C46H52O10.C35H44O7.C11H8O3.C4H3NO2/c1-39(59(74)83-64(2,3)4)32-66(7,62(77)80-34-46(71)33-79-60(75)44-26-25-41-31-45(70)28-27-40(41)29-44)37-67(8,36-65(5,6)61(76)81-35-51-47-19-11-9-17-42(47)30-43-18-10-12-20-48(43)51)63(78)82-38-68-52-23-15-13-21-49(52)54(50-22-14-16-24-53(50)68)55-56(68)58(73)69-57(55)72;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/h9-31,39,46,54-56,70-71H,32-38H2,1-8H3,(H,69,72,73);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: BFHMGQPCELWIDS-UHFFFAOYSA-N
• XLogP: 28.16
• TPSA: 558.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 47
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2751.19
LogP ≤ 5	28.16
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 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 157331188) is 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 CC(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12)C(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OC(C)(C)C.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 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 BFHMGQPCELWIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H69NO14.C46H52O10.C35H44O7.C11H8O3.C4H3NO2/c1-39(59(74)83-64(2,3)4)32-66(7,62(77)80-34-46(71)33-79-60(75)44-26-25-41-31-45(70)28-27-40(41)29-44)37-67(8,36-65(5,6)61(76)81-35-51-47-19-11-9-17-42(47)30-43-18-10-12-20-48(43)51)63(78)82-38-68-52-23-15-13-21-49(52)54(50-22-14-16-24-53(50)68)55-56(68)58(73)69-57(55)72;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/h9-31,39,46,54-56,70-71H,32-38H2,1-8H3,(H,69,72,73);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 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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?

1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 2751.19 g/mol, XLogP of 28.16, 47 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-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] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-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 157331188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).