(2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid

C39H42N4O16 — CID 163183282

About (2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-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-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid (PubChem CID 163183282) has the molecular formula C39H42N4O16 and a molecular weight of 822.78 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-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-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
• PubChem CID: 163183282
• Molecular Formula: C39H42N4O16
• Molecular Weight: 822.78 g/mol
• Exact Mass: 822.26
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
• SMILES: Nc1ccc([C@@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(O[C@H](O)c5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C[C@H]6CNCN6)[C@@H](O)[C@H]5O)cc4o3)cc2)[nH]1
• InChI: InChI=1S/C39H42N4O16/c40-28-9-8-22(43-28)30(47)27(15-44)55-21-6-4-17(5-7-21)24-11-23(46)29-25(56-24)12-26(33(31(29)48)58-37(53)18-2-1-3-20(45)10-18)57-38-32(49)34(50)39(54,35(59-38)36(51)52)13-19-14-41-16-42-19/h1-12,19,27,30,32,34-35,37-38,41-45,47-50,53-54H,13-16,40H2,(H,51,52)/t19-,27-,30+,32+,34-,35+,37-,38+,39-/m0/s1
• InChIKey: ZZPXFASSFLPSBI-JQYSOPLBSA-N
• XLogP: -0.13
• TPSA: 332.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.78
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

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-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-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-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid (CID 163183282) is (2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-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-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-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-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid is Nc1ccc([C@@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(O[C@H](O)c5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C[C@H]6CNCN6)[C@@H](O)[C@H]5O)cc4o3)cc2)[nH]1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?

The InChIKey is ZZPXFASSFLPSBI-JQYSOPLBSA-N. The full InChI is InChI=1S/C39H42N4O16/c40-28-9-8-22(43-28)30(47)27(15-44)55-21-6-4-17(5-7-21)24-11-23(46)29-25(56-24)12-26(33(31(29)48)58-37(53)18-2-1-3-20(45)10-18)57-38-32(49)34(50)39(54,35(59-38)36(51)52)13-19-14-41-16-42-19/h1-12,19,27,30,32,34-35,37-38,41-45,47-50,53-54H,13-16,40H2,(H,51,52)/t19-,27-,30+,32+,34-,35+,37-,38+,39-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-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-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid has a molecular weight of 822.78 g/mol, XLogP of -0.13, 14 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163183282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).