2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide

C42H35NO9 — CID 156700342

About 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide

2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide (PubChem CID 156700342) has the molecular formula C42H35NO9 and a molecular weight of 697.74 g/mol. Its IUPAC name is 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide
• PubChem CID: 156700342
• Molecular Formula: C42H35NO9
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.23
• IUPAC Name: 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide
• SMILES: O=C(Nc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2oc1=O
• InChI: InChI=1S/C42H35NO9/c44-24-34-37(45)38(46)39(47)42(52-34)50-31-21-18-29-22-32(41(49)51-33(29)23-31)40(48)43-30-19-16-28(17-20-30)36(27-14-8-3-9-15-27)35(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-23,34,37-39,42,44-47H,24H2,(H,43,48)/t34-,37+,38+,39-,42-/m1/s1
• InChIKey: FTCDFXODJUXGFB-QNJBOAHXSA-N
• XLogP: 5.23
• TPSA: 158.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide?

The IUPAC name of 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide (CID 156700342) is 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide.

What is the SMILES notation for 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide?

The canonical SMILES for 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide is O=C(Nc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2oc1=O.

What is the InChIKey of 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide?

The InChIKey is FTCDFXODJUXGFB-QNJBOAHXSA-N. The full InChI is InChI=1S/C42H35NO9/c44-24-34-37(45)38(46)39(47)42(52-34)50-31-21-18-29-22-32(41(49)51-33(29)23-31)40(48)43-30-19-16-28(17-20-30)36(27-14-8-3-9-15-27)35(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-23,34,37-39,42,44-47H,24H2,(H,43,48)/t34-,37+,38+,39-,42-/m1/s1.

What are the key properties of 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide?

2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide has a molecular weight of 697.74 g/mol, XLogP of 5.23, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide is sourced from PubChem (CID 156700342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).