4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid

C35H41N3O13 — CID 154732527

About 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid

4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid (PubChem CID 154732527) has the molecular formula C35H41N3O13 and a molecular weight of 711.72 g/mol. Its IUPAC name is 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid
• PubChem CID: 154732527
• Molecular Formula: C35H41N3O13
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.26
• IUPAC Name: 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid
• SMILES: CNCc1cc(OC)c(OC)c2c1C1COc3cc(OC4(CO)OC5(C(=O)O)C(NC)CNC(O)(C4O)C5O)cc(-c4cccc(O)c4)c3C1O2
• InChI: InChI=1S/C35H41N3O13/c1-36-12-17-9-23(46-3)28(47-4)29-25(17)21-14-48-22-11-19(10-20(26(22)27(21)49-29)16-6-5-7-18(40)8-16)50-33(15-39)30(41)35(45)31(42)34(51-33,32(43)44)24(37-2)13-38-35/h5-11,21,24,27,30-31,36-42,45H,12-15H2,1-4H3,(H,43,44)
• InChIKey: AACWQTWNBNTFIC-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 229.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The IUPAC name of 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid (CID 154732527) is 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid.

What is the SMILES notation for 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The canonical SMILES for 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid is CNCc1cc(OC)c(OC)c2c1C1COc3cc(OC4(CO)OC5(C(=O)O)C(NC)CNC(O)(C4O)C5O)cc(-c4cccc(O)c4)c3C1O2.

What is the InChIKey of 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The InChIKey is AACWQTWNBNTFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O13/c1-36-12-17-9-23(46-3)28(47-4)29-25(17)21-14-48-22-11-19(10-20(26(22)27(21)49-29)16-6-5-7-18(40)8-16)50-33(15-39)30(41)35(45)31(42)34(51-33,32(43)44)24(37-2)13-38-35/h5-11,21,24,27,30-31,36-42,45H,12-15H2,1-4H3,(H,43,44).

What are the key properties of 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid has a molecular weight of 711.72 g/mol, XLogP of -0.07, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,9-trihydroxy-3-(hydroxymethyl)-3-[[1-(3-hydroxyphenyl)-9,10-dimethoxy-7-(methylaminomethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid is sourced from PubChem (CID 154732527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).