(1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid

C47H50N6O16 — CID 163139614

About (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid

(1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (PubChem CID 163139614) has the molecular formula C47H50N6O16 and a molecular weight of 954.94 g/mol. Its IUPAC name is (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• PubChem CID: 163139614
• Molecular Formula: C47H50N6O16
• Molecular Weight: 954.94 g/mol
• Exact Mass: 954.33
• IUPAC Name: (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• SMILES: NC1=CC(CC2=C[C@]3(O)[C@H](Oc4cc5oc(-c6ccc(O[C@@H](CO)[C@H](O)c7ccc(N)[nH]7)cc6)cc(=O)c5c(O)c4O[C@H](O)c4cccc(O)c4)O[C@H](C(=O)O)[C@](O)([C@H]2[C@@H]2CNCN2)[C@H]3O)=CCN1
• InChI: InChI=1S/C47H50N6O16/c48-34-9-8-27(53-34)38(57)33(19-54)65-26-6-4-22(5-7-26)30-15-29(56)36-31(66-30)16-32(40(39(36)58)68-43(61)23-2-1-3-25(55)14-23)67-45-46(63)17-24(12-21-10-11-51-35(49)13-21)37(28-18-50-20-52-28)47(64,44(46)62)41(69-45)42(59)60/h1-10,13-17,28,33,37-38,41,43-45,50-55,57-58,61-64H,11-12,18-20,48-49H2,(H,59,60)/t28-,33-,37+,38+,41+,43-,44-,45+,46+,47+/m0/s1
• InChIKey: JHGSWVDDDBQQFS-FEUFFNJKSA-N
• XLogP: 0.13
• TPSA: 370.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.94
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The IUPAC name of (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (CID 163139614) is (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid.

What is the SMILES notation for (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The canonical SMILES for (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is NC1=CC(CC2=C[C@]3(O)[C@H](Oc4cc5oc(-c6ccc(O[C@@H](CO)[C@H](O)c7ccc(N)[nH]7)cc6)cc(=O)c5c(O)c4O[C@H](O)c4cccc(O)c4)O[C@H](C(=O)O)[C@](O)([C@H]2[C@@H]2CNCN2)[C@H]3O)=CCN1.

What is the InChIKey of (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The InChIKey is JHGSWVDDDBQQFS-FEUFFNJKSA-N. The full InChI is InChI=1S/C47H50N6O16/c48-34-9-8-27(53-34)38(57)33(19-54)65-26-6-4-22(5-7-26)30-15-29(56)36-31(66-30)16-32(40(39(36)58)68-43(61)23-2-1-3-25(55)14-23)67-45-46(63)17-24(12-21-10-11-51-35(49)13-21)37(28-18-50-20-52-28)47(64,44(46)62)41(69-45)42(59)60/h1-10,13-17,28,33,37-38,41,43-45,50-55,57-58,61-64H,11-12,18-20,48-49H2,(H,59,60)/t28-,33-,37+,38+,41+,43-,44-,45+,46+,47+/m0/s1.

What are the key properties of (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

(1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid has a molecular weight of 954.94 g/mol, XLogP of 0.13, 15 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[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-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is sourced from PubChem (CID 163139614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).