(2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid

C39H44N2O13 — CID 163117958

About (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid (PubChem CID 163117958) has the molecular formula C39H44N2O13 and a molecular weight of 748.78 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
• PubChem CID: 163117958
• Molecular Formula: C39H44N2O13
• Molecular Weight: 748.78 g/mol
• Exact Mass: 748.28
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
• SMILES: COc1ccc(-c2cc(=O)c3c(O)c(O[C@]4(O)CCC[C@H](Cc5ccccc5)C4)c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@H]5CNCN5)[C@@H](O)[C@H]4O)cc3o2)cc1
• InChI: InChI=1S/C39H44N2O13/c1-50-25-11-9-23(10-12-25)27-15-26(42)30-28(51-27)16-29(33(31(30)43)54-38(48)13-5-8-22(17-38)14-21-6-3-2-4-7-21)52-37-32(44)34(45)39(49,35(53-37)36(46)47)18-24-19-40-20-41-24/h2-4,6-7,9-12,15-16,22,24,32,34-35,37,40-41,43-45,48-49H,5,8,13-14,17-20H2,1H3,(H,46,47)/t22-,24+,32-,34+,35-,37-,38-,39+/m1/s1
• InChIKey: AMXDEUWOTRHDKF-PKKVYKGYSA-N
• XLogP: 2.22
• TPSA: 229.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.78
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid (CID 163117958) is (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid is COc1ccc(-c2cc(=O)c3c(O)c(O[C@]4(O)CCC[C@H](Cc5ccccc5)C4)c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@H]5CNCN5)[C@@H](O)[C@H]4O)cc3o2)cc1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?

The InChIKey is AMXDEUWOTRHDKF-PKKVYKGYSA-N. The full InChI is InChI=1S/C39H44N2O13/c1-50-25-11-9-23(10-12-25)27-15-26(42)30-28(51-27)16-29(33(31(30)43)54-38(48)13-5-8-22(17-38)14-21-6-3-2-4-7-21)52-37-32(44)34(45)39(49,35(53-37)36(46)47)18-24-19-40-20-41-24/h2-4,6-7,9-12,15-16,22,24,32,34-35,37,40-41,43-45,48-49H,5,8,13-14,17-20H2,1H3,(H,46,47)/t22-,24+,32-,34+,35-,37-,38-,39+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid has a molecular weight of 748.78 g/mol, XLogP of 2.22, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163117958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).