2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C39H40O18S — CID 163138139

About 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 163138139) has the molecular formula C39H40O18S and a molecular weight of 828.80 g/mol. Its IUPAC name is 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 163138139
• Molecular Formula: C39H40O18S
• Molecular Weight: 828.80 g/mol
• Exact Mass: 828.19
• IUPAC Name: 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1OC(CCCOC2OC(C(=O)O)=CC(O)C2O)CC2(SC34CC(CC(=O)O)OC(C)C3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)C12O
• InChI: InChI=1S/C39H40O18S/c1-16-38(52)32(48)27-20(7-3-9-22(27)40)30(46)36(38,14-18(55-16)6-5-11-54-35-29(45)24(42)13-25(57-35)34(50)51)58-37-15-19(12-26(43)44)56-17(2)39(37,53)33(49)28-21(31(37)47)8-4-10-23(28)41/h3-4,7-10,13,16-19,24,29,35,40-42,45,52-53H,5-6,11-12,14-15H2,1-2H3,(H,43,44)(H,50,51)
• InChIKey: ITNRXKUJLVHKAS-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 301.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.80
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 163138139) is 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1OC(CCCOC2OC(C(=O)O)=CC(O)C2O)CC2(SC34CC(CC(=O)O)OC(C)C3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)C12O.

What is the InChIKey of 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is ITNRXKUJLVHKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O18S/c1-16-38(52)32(48)27-20(7-3-9-22(27)40)30(46)36(38,14-18(55-16)6-5-11-54-35-29(45)24(42)13-25(57-35)34(50)51)58-37-15-19(12-26(43)44)56-17(2)39(37,53)33(49)28-21(31(37)47)8-4-10-23(28)41/h3-4,7-10,13,16-19,24,29,35,40-42,45,52-53H,5-6,11-12,14-15H2,1-2H3,(H,43,44)(H,50,51).

What are the key properties of 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 828.80 g/mol, XLogP of 0.90, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 163138139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).