[6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate

C48H52N4O19 — CID 175663304

About [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate

[6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate (PubChem CID 175663304) has the molecular formula C48H52N4O19 and a molecular weight of 988.95 g/mol. Its IUPAC name is [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate
• PubChem CID: 175663304
• Molecular Formula: C48H52N4O19
• Molecular Weight: 988.95 g/mol
• Exact Mass: 988.32
• IUPAC Name: [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate
• SMILES: COC1C(O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4[nH]cc(C(=O)Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C48H52N4O19/c1-18-23(17-50-27(18)41(59)52-29-31(54)22-12-14-25(19(2)35(22)68-44(29)62)65-45-33(56)32(55)38(63-8)47(4,5)70-45)40(58)51-28-30(53)21-13-15-26(20(3)36(21)67-43(28)61)66-46-34(57)37(39(64-9)48(6,7)71-46)69-42(60)24-11-10-16-49-24/h10-17,32-34,37-39,45-46,49-50,53-57H,1-9H3,(H,51,58)(H,52,59)
• InChIKey: XKEBLTODXYGOSN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 333.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.95
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate?

The IUPAC name of [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate (CID 175663304) is [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate.

What is the SMILES notation for [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate?

The canonical SMILES for [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate is COC1C(O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4[nH]cc(C(=O)Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate?

The InChIKey is XKEBLTODXYGOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4O19/c1-18-23(17-50-27(18)41(59)52-29-31(54)22-12-14-25(19(2)35(22)68-44(29)62)65-45-33(56)32(55)38(63-8)47(4,5)70-45)40(58)51-28-30(53)21-13-15-26(20(3)36(21)67-43(28)61)66-46-34(57)37(39(64-9)48(6,7)71-46)69-42(60)24-11-10-16-49-24/h10-17,32-34,37-39,45-46,49-50,53-57H,1-9H3,(H,51,58)(H,52,59).

What are the key properties of [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate?

[6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 988.95 g/mol, XLogP of 3.76, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 175663304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).