6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid

C45H50N4O13 — CID 163144087

About 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid

6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid (PubChem CID 163144087) has the molecular formula C45H50N4O13 and a molecular weight of 854.91 g/mol. Its IUPAC name is 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
• PubChem CID: 163144087
• Molecular Formula: C45H50N4O13
• Molecular Weight: 854.91 g/mol
• Exact Mass: 854.34
• IUPAC Name: 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
• SMILES: Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(OC56CCCC5CCCc5c(O)cccc56)c(OC5OC(C(=O)O)C(O)(CC6CNCN6)C(O)C5O)cc4o3)cc2)[nH]1
• InChI: InChI=1S/C45H50N4O13/c46-35-14-11-25(49-35)15-17-58-27-12-9-23(10-13-27)32-18-31(51)36-33(59-32)19-34(60-43-38(53)40(54)44(57,41(61-43)42(55)56)20-26-21-47-22-48-26)39(37(36)52)62-45-16-3-5-24(45)4-1-6-28-29(45)7-2-8-30(28)50/h2,7-14,18-19,24,26,38,40-41,43,47-50,52-54,57H,1,3-6,15-17,20-22,46H2,(H,55,56)
• InChIKey: KWGSSWXRGVWACT-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 271.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.91
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid?

The IUPAC name of 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid (CID 163144087) is 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid is Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(OC56CCCC5CCCc5c(O)cccc56)c(OC5OC(C(=O)O)C(O)(CC6CNCN6)C(O)C5O)cc4o3)cc2)[nH]1.

What is the InChIKey of 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid?

The InChIKey is KWGSSWXRGVWACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O13/c46-35-14-11-25(49-35)15-17-58-27-12-9-23(10-13-27)32-18-31(51)36-33(59-32)19-34(60-43-38(53)40(54)44(57,41(61-43)42(55)56)20-26-21-47-22-48-26)39(37(36)52)62-45-16-3-5-24(45)4-1-6-28-29(45)7-2-8-30(28)50/h2,7-14,18-19,24,26,38,40-41,43,47-50,52-54,57H,1,3-6,15-17,20-22,46H2,(H,55,56).

What are the key properties of 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid?

6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid has a molecular weight of 854.91 g/mol, XLogP of 3.36, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163144087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).