6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid

C49H40O34 — CID 174325049

About 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid

6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid (PubChem CID 174325049) has the molecular formula C49H40O34 and a molecular weight of 1172.82 g/mol. Its IUPAC name is 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid.

Molecular Properties

• Compound Name: 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
• PubChem CID: 174325049
• Molecular Formula: C49H40O34
• Molecular Weight: 1172.82 g/mol
• Exact Mass: 1172.14
• IUPAC Name: 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
• SMILES: CC(C)CCCCCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c1C(=O)OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
• InChI: InChI=1S/C49H40O34/c1-13(2)11-9-7-5-3-4-6-8-10-12-81-45(76)29-25(43(72)73)20(38(62)63)26(44(74)75)30(48(79)82-46(77)27-21(39(64)65)16(34(54)55)14(32(50)51)17(35(56)57)22(27)40(66)67)31(29)49(80)83-47(78)28-23(41(68)69)18(36(58)59)15(33(52)53)19(37(60)61)24(28)42(70)71/h13H,3-12H2,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)
• InChIKey: KXNSSDMIXKDFHY-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 597.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.82
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?

The IUPAC name of 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid (CID 174325049) is 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid.

What is the SMILES notation for 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?

The canonical SMILES for 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid is CC(C)CCCCCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c1C(=O)OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.

What is the InChIKey of 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?

The InChIKey is KXNSSDMIXKDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40O34/c1-13(2)11-9-7-5-3-4-6-8-10-12-81-45(76)29-25(43(72)73)20(38(62)63)26(44(74)75)30(48(79)82-46(77)27-21(39(64)65)16(34(54)55)14(32(50)51)17(35(56)57)22(27)40(66)67)31(29)49(80)83-47(78)28-23(41(68)69)18(36(58)59)15(33(52)53)19(37(60)61)24(28)42(70)71/h13H,3-12H2,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75).

What are the key properties of 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?

6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid has a molecular weight of 1172.82 g/mol, XLogP of 4.08, 29 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid is sourced from PubChem (CID 174325049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).