4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

C28H31NO10 — CID 123137651

About 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide (PubChem CID 123137651) has the molecular formula C28H31NO10 and a molecular weight of 541.55 g/mol. Its IUPAC name is 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
• PubChem CID: 123137651
• Molecular Formula: C28H31NO10
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.19
• IUPAC Name: 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
• SMILES: CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)c(C)c3oc2=O)ccc1O
• InChI: InChI=1S/C28H31NO10/c1-12(2)5-6-15-11-16(7-9-18(15)30)26(35)29-20-22(32)17-8-10-19(13(3)25(17)39-27(20)36)38-28-24(34)23(33)21(31)14(4)37-28/h5,7-11,14,21,23-24,28,30-34H,6H2,1-4H3,(H,29,35)/t14?,21-,23+,24?,28+/m1/s1
• InChIKey: VRRNFMAXLOGVEK-XBQPFGBOSA-N
• XLogP: 2.48
• TPSA: 178.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?

The IUPAC name of 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide (CID 123137651) is 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide.

What is the SMILES notation for 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?

The canonical SMILES for 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)c(C)c3oc2=O)ccc1O.

What is the InChIKey of 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?

The InChIKey is VRRNFMAXLOGVEK-XBQPFGBOSA-N. The full InChI is InChI=1S/C28H31NO10/c1-12(2)5-6-15-11-16(7-9-18(15)30)26(35)29-20-22(32)17-8-10-19(13(3)25(17)39-27(20)36)38-28-24(34)23(33)21(31)14(4)37-28/h5,7-11,14,21,23-24,28,30-34H,6H2,1-4H3,(H,29,35)/t14?,21-,23+,24?,28+/m1/s1.

What are the key properties of 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?

4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 541.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 123137651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).