[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

C32H34N2O11 — CID 54732410

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C32H34N2O11/c1-14-11-17(12-15(2)23(14)35)28(38)34-22-24(36)19-9-8-18(13-21(19)43-30(22)40)42-31-25(37)26(27(41-6)32(4,5)45-31)44-29(39)20-10-7-16(3)33-20/h7-13,25-27,31,33,35-37H,1-6H3,(H,34,38)/t25-,26+,27-,31-/m1/s1
InChIKeyHCJJVFGHYYFOIL-KUYWTNKVSA-N
MW622.63 g/mol
LogP3.83
Rot. Bonds7

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54732410) has the molecular formula C32H34N2O11 and a molecular weight of 622.63 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
PubChem CID54732410
Molecular FormulaC32H34N2O11
Molecular Weight622.63 g/mol
Exact Mass622.22
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C32H34N2O11/c1-14-11-17(12-15(2)23(14)35)28(38)34-22-24(36)19-9-8-18(13-21(19)43-30(22)40)42-31-25(37)26(27(41-6)32(4,5)45-31)44-29(39)20-10-7-16(3)33-20/h7-13,25-27,31,33,35-37H,1-6H3,(H,34,38)/t25-,26+,27-,31-/m1/s1
InChIKeyHCJJVFGHYYFOIL-KUYWTNKVSA-N
XLogP3.83
TPSA189.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54732410) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-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)c4cc(C)c(O)c(C)c4)c(=O)oc3c2)OC1(C)C.
What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is HCJJVFGHYYFOIL-KUYWTNKVSA-N. The full InChI is InChI=1S/C32H34N2O11/c1-14-11-17(12-15(2)23(14)35)28(38)34-22-24(36)19-9-8-18(13-21(19)43-30(22)40)42-31-25(37)26(27(41-6)32(4,5)45-31)44-29(39)20-10-7-16(3)33-20/h7-13,25-27,31,33,35-37H,1-6H3,(H,34,38)/t25-,26+,27-,31-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 622.63 g/mol, XLogP of 3.83, 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)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54732410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).