bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane

C125H132N8O51 — CID 157071578

About bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane

bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane (PubChem CID 157071578) has the molecular formula C125H132N8O51 and a molecular weight of 2562.44 g/mol. Its IUPAC name is bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane.

Molecular Properties

• Compound Name: bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane
• PubChem CID: 157071578
• Molecular Formula: C125H132N8O51
• Molecular Weight: 2562.44 g/mol
• Exact Mass: 2560.80
• IUPAC Name: bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane
• SMILES: C.COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(N)c(=O)oc3c2C)OC1(C)C.COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(N)c(=O)oc3c2C)OC1(C)C.COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4cc(=O)cc(C(=O)Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)o4)c(=O)oc3c2C)OC1(C)C.O=C(O)c1cc(=O)cc(COO)o1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C55H56N4O22.2C24H28N2O9.C14H10O5.C7H6O6.CH4/c1-21-11-15-28(56-21)48(67)78-42-38(63)52(80-54(5,6)44(42)71-9)74-30-17-13-26-36(61)34(50(69)76-40(26)23(30)3)58-46(65)32-19-25(60)20-33(73-32)47(66)59-35-37(62)27-14-18-31(24(4)41(27)77-51(35)70)75-53-39(64)43(45(72-10)55(7,8)81-53)79-49(68)29-16-12-22(2)57-29;2*1-10-6-8-13(26-10)21(29)34-19-17(28)23(35-24(3,4)20(19)31-5)32-14-9-7-12-16(27)15(25)22(30)33-18(12)11(14)2;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;8-4-1-5(3-12-11)13-6(2-4)7(9)10;/h11-20,38-39,42-45,52-53,56-57,61-64H,1-10H3,(H,58,65)(H,59,66);2*6-9,17,19-20,23,26-28H,25H2,1-5H3;1-8H,(H,15,16)(H,17,18);1-2,11H,3H2,(H,9,10);1H4
• InChIKey: ACMNCKDIIVPKSP-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 883.05 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 50
• Rotatable Bonds: 31
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2562.44
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane?

The IUPAC name of bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane (CID 157071578) is bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane.

What is the SMILES notation for bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane?

The canonical SMILES for bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane is C.COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(N)c(=O)oc3c2C)OC1(C)C.COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(N)c(=O)oc3c2C)OC1(C)C.COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4cc(=O)cc(C(=O)Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)o4)c(=O)oc3c2C)OC1(C)C.O=C(O)c1cc(=O)cc(COO)o1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane?

The InChIKey is ACMNCKDIIVPKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N4O22.2C24H28N2O9.C14H10O5.C7H6O6.CH4/c1-21-11-15-28(56-21)48(67)78-42-38(63)52(80-54(5,6)44(42)71-9)74-30-17-13-26-36(61)34(50(69)76-40(26)23(30)3)58-46(65)32-19-25(60)20-33(73-32)47(66)59-35-37(62)27-14-18-31(24(4)41(27)77-51(35)70)75-53-39(64)43(45(72-10)55(7,8)81-53)79-49(68)29-16-12-22(2)57-29;2*1-10-6-8-13(26-10)21(29)34-19-17(28)23(35-24(3,4)20(19)31-5)32-14-9-7-12-16(27)15(25)22(30)33-18(12)11(14)2;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;8-4-1-5(3-12-11)13-6(2-4)7(9)10;/h11-20,38-39,42-45,52-53,56-57,61-64H,1-10H3,(H,58,65)(H,59,66);2*6-9,17,19-20,23,26-28H,25H2,1-5H3;1-8H,(H,15,16)(H,17,18);1-2,11H,3H2,(H,9,10);1H4.

What are the key properties of bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane?

bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane has a molecular weight of 2562.44 g/mol, XLogP of 13.01, 31 rotatable bonds, 20 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for bis([6-(3-amino-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate);4-(4-carboxyphenoxy)benzoic acid;6-(hydroperoxymethyl)-4-oxopyran-2-carboxylic acid;[5-hydroxy-6-[4-hydroxy-3-[[6-[[4-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate;methane is sourced from PubChem (CID 157071578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).