4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid

C39H50N4O14 — CID 163084785

About 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid

4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid (PubChem CID 163084785) has the molecular formula C39H50N4O14 and a molecular weight of 798.84 g/mol. Its IUPAC name is 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
• PubChem CID: 163084785
• Molecular Formula: C39H50N4O14
• Molecular Weight: 798.84 g/mol
• Exact Mass: 798.33
• IUPAC Name: 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
• SMILES: CCc1cccc(CCOc2cc3c(c(OC)c2O)CC[C@]2(COC3=O)O[C@@H](Oc3cc(N[C@H](C)CO)c(C(=O)O)cc3OCN/C(N)=N/C)[C@H](O)[C@@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C39H50N4O14/c1-5-21-7-6-8-22(13-21)10-12-53-29-14-24-23(33(52-4)30(29)45)9-11-39(18-54-36(24)51)34(48)31(46)32(47)37(57-39)56-28-16-26(43-20(2)17-44)25(35(49)50)15-27(28)55-19-42-38(40)41-3/h6-8,13-16,20,31-32,34,37,43-48H,5,9-12,17-19H2,1-4H3,(H,49,50)(H3,40,41,42)/t20-,31-,32-,34+,37-,39-/m1/s1
• InChIKey: WKEXVWPTPKVZQH-YJOZOTLOSA-N
• XLogP: 1.31
• TPSA: 273.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.84
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?

The IUPAC name of 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid (CID 163084785) is 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid.

What is the SMILES notation for 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?

The canonical SMILES for 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid is CCc1cccc(CCOc2cc3c(c(OC)c2O)CC[C@]2(COC3=O)O[C@@H](Oc3cc(N[C@H](C)CO)c(C(=O)O)cc3OCN/C(N)=N/C)[C@H](O)[C@@H](O)[C@@H]2O)c1.

What is the InChIKey of 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?

The InChIKey is WKEXVWPTPKVZQH-YJOZOTLOSA-N. The full InChI is InChI=1S/C39H50N4O14/c1-5-21-7-6-8-22(13-21)10-12-53-29-14-24-23(33(52-4)30(29)45)9-11-39(18-54-36(24)51)34(48)31(46)32(47)37(57-39)56-28-16-26(43-20(2)17-44)25(35(49)50)15-27(28)55-19-42-38(40)41-3/h6-8,13-16,20,31-32,34,37,43-48H,5,9-12,17-19H2,1-4H3,(H,49,50)(H3,40,41,42)/t20-,31-,32-,34+,37-,39-/m1/s1.

What are the key properties of 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?

4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid has a molecular weight of 798.84 g/mol, XLogP of 1.31, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid is sourced from PubChem (CID 163084785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).