(2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid

C37H38N2O12 — CID 162919280

About (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid

(2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid (PubChem CID 162919280) has the molecular formula C37H38N2O12 and a molecular weight of 702.71 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid
• PubChem CID: 162919280
• Molecular Formula: C37H38N2O12
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.24
• IUPAC Name: (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid
• SMILES: C[C@@H](CC=Cc1ccccc1)CCNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O
• InChI: InChI=1S/C37H38N2O12/c1-21(6-5-9-22-7-3-2-4-8-22)16-17-39-19-36(47)35(51-31(34(45)46)32(43)37(36,48)20-40)49-25-14-15-26-27(18-25)50-30(33(38)44)28(29(26)42)23-10-12-24(41)13-11-23/h2-5,7-15,18,20-21,31-32,35,39,41,43,47-48H,6,16-17,19H2,1H3,(H2,38,44)(H,45,46)/t21-,31-,32+,35+,36+,37-/m0/s1
• InChIKey: IVSNCARWOXVWTK-QPEXBQEJSA-N
• XLogP: 2.19
• TPSA: 239.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid (CID 162919280) is (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid is C[C@@H](CC=Cc1ccccc1)CCNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O.

What is the InChIKey of (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The InChIKey is IVSNCARWOXVWTK-QPEXBQEJSA-N. The full InChI is InChI=1S/C37H38N2O12/c1-21(6-5-9-22-7-3-2-4-8-22)16-17-39-19-36(47)35(51-31(34(45)46)32(43)37(36,48)20-40)49-25-14-15-26-27(18-25)50-30(33(38)44)28(29(26)42)23-10-12-24(41)13-11-23/h2-5,7-15,18,20-21,31-32,35,39,41,43,47-48H,6,16-17,19H2,1H3,(H2,38,44)(H,45,46)/t21-,31-,32+,35+,36+,37-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

(2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 702.71 g/mol, XLogP of 2.19, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 162919280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).