6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid

C51H44O34 — CID 174864431

IUPAC6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
SMILESCC(C)CCOC(=O)c1c(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)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OCCC(C)C)c1C(=O)OCCC(C)C
InChIInChI=1S/C51H44O34/c1-13(2)7-10-81-45(74)29-26(44(72)73)30(50(79)84-48(77)27-22(40(64)65)18(36(56)57)16(34(52)53)19(37(58)59)23(27)41(66)67)33(32(47(76)83-12-9-15(5)6)31(29)46(75)82-11-8-14(3)4)51(80)85-49(78)28-24(42(68)69)20(38(60)61)17(35(54)55)21(39(62)63)25(28)43(70)71/h13-15H,7-12H2,1-6H3,(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)
InChIKeyJGSZNEUKQUGLRZ-UHFFFAOYSA-N
MW1200.88 g/mol
LogP3.97
Rot. Bonds27

About 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid

6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid (PubChem CID 174864431) has the molecular formula C51H44O34 and a molecular weight of 1200.88 g/mol. Its IUPAC name is 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid.

Molecular Properties

Compound Name6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
PubChem CID174864431
Molecular FormulaC51H44O34
Molecular Weight1200.88 g/mol
Exact Mass1200.17
IUPAC Name6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
SMILESCC(C)CCOC(=O)c1c(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)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OCCC(C)C)c1C(=O)OCCC(C)C
InChIInChI=1S/C51H44O34/c1-13(2)7-10-81-45(74)29-26(44(72)73)30(50(79)84-48(77)27-22(40(64)65)18(36(56)57)16(34(52)53)19(37(58)59)23(27)41(66)67)33(32(47(76)83-12-9-15(5)6)31(29)46(75)82-11-8-14(3)4)51(80)85-49(78)28-24(42(68)69)20(38(60)61)17(35(54)55)21(39(62)63)25(28)43(70)71/h13-15H,7-12H2,1-6H3,(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)
InChIKeyJGSZNEUKQUGLRZ-UHFFFAOYSA-N
XLogP3.97
TPSA575.94 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.88
LogP ≤ 53.97
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The IUPAC name of 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid (CID 174864431) is 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid.
What is the SMILES notation for 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The canonical SMILES for 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid is CC(C)CCOC(=O)c1c(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)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OCCC(C)C)c1C(=O)OCCC(C)C.
What is the InChIKey of 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The InChIKey is JGSZNEUKQUGLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44O34/c1-13(2)7-10-81-45(74)29-26(44(72)73)30(50(79)84-48(77)27-22(40(64)65)18(36(56)57)16(34(52)53)19(37(58)59)23(27)41(66)67)33(32(47(76)83-12-9-15(5)6)31(29)46(75)82-11-8-14(3)4)51(80)85-49(78)28-24(42(68)69)20(38(60)61)17(35(54)55)21(39(62)63)25(28)43(70)71/h13-15H,7-12H2,1-6H3,(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).
What are the key properties of 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid has a molecular weight of 1200.88 g/mol, XLogP of 3.97, 27 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid is sourced from PubChem (CID 174864431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).