[(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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

C31H33N3O10 — CID 172565861

About [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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

[(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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 (PubChem CID 172565861) has the molecular formula C31H33N3O10 and a molecular weight of 607.62 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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
• PubChem CID: 172565861
• Molecular Formula: C31H33N3O10
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.22
• IUPAC Name: [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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
• SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(N)cc4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C31H33N3O10/c1-14-6-12-19(33-14)28(38)43-25-23(36)30(44-31(3,4)26(25)40-5)41-20-13-11-18-22(35)21(29(39)42-24(18)15(20)2)34-27(37)16-7-9-17(32)10-8-16/h6-13,23,25-26,30,33,35-36H,32H2,1-5H3,(H,34,37)/t23-,25+,26-,30-/m1/s1
• InChIKey: DCSDJTRUKQRAQZ-CPPKFOPJSA-N
• XLogP: 3.39
• TPSA: 195.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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?

The IUPAC name of [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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 (CID 172565861) is [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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.

What is the SMILES notation for [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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?

The canonical SMILES for [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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 is CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(N)cc4)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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?

The InChIKey is DCSDJTRUKQRAQZ-CPPKFOPJSA-N. The full InChI is InChI=1S/C31H33N3O10/c1-14-6-12-19(33-14)28(38)43-25-23(36)30(44-31(3,4)26(25)40-5)41-20-13-11-18-22(35)21(29(39)42-24(18)15(20)2)34-27(37)16-7-9-17(32)10-8-16/h6-13,23,25-26,30,33,35-36H,32H2,1-5H3,(H,34,37)/t23-,25+,26-,30-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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?

[(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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 has a molecular weight of 607.62 g/mol, XLogP of 3.39, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-6-[3-[(4-aminobenzoyl)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 is sourced from PubChem (CID 172565861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).