5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid

C64H44N4O24 — CID 46884450

IUPAC5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc3c(O)c(c2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)C3)cc(C(=O)O)c1
InChIInChI=1S/C64H44N4O24/c69-49-25-1-26-6-34(54(74)66-46-19-39(59(81)82)14-40(20-46)60(83)84)8-28(50(26)70)3-30-10-36(56(76)68-48-23-43(63(89)90)16-44(24-48)64(91)92)12-32(52(30)72)4-31-11-35(55(75)67-47-21-41(61(85)86)15-42(22-47)62(87)88)9-29(51(31)71)2-27(49)7-33(5-25)53(73)65-45-17-37(57(77)78)13-38(18-45)58(79)80/h5-24,69-72H,1-4H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)
InChIKeyFKQGZRUMJXAKEF-UHFFFAOYSA-N
MW1253.06 g/mol
LogP7.78
Rot. Bonds16

About 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 46884450) has the molecular formula C64H44N4O24 and a molecular weight of 1253.06 g/mol. Its IUPAC name is 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID46884450
Molecular FormulaC64H44N4O24
Molecular Weight1253.06 g/mol
Exact Mass1252.23
IUPAC Name5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc3c(O)c(c2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)C3)cc(C(=O)O)c1
InChIInChI=1S/C64H44N4O24/c69-49-25-1-26-6-34(54(74)66-46-19-39(59(81)82)14-40(20-46)60(83)84)8-28(50(26)70)3-30-10-36(56(76)68-48-23-43(63(89)90)16-44(24-48)64(91)92)12-32(52(30)72)4-31-11-35(55(75)67-47-21-41(61(85)86)15-42(22-47)62(87)88)9-29(51(31)71)2-27(49)7-33(5-25)53(73)65-45-17-37(57(77)78)13-38(18-45)58(79)80/h5-24,69-72H,1-4H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)
InChIKeyFKQGZRUMJXAKEF-UHFFFAOYSA-N
XLogP7.78
TPSA495.72 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.06
LogP ≤ 57.78
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 156760724
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
CID 70615376
CID 70615376
5-[[4-(thiophene-2-carbonylamino)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 17296915
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
5-[(5-methylfuran-3-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 114818831
5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 59499607
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylate
CID 71594022

Frequently Asked Questions

What is the IUPAC name of 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 46884450) is 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cc3c(O)c(c2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2O)C3)cc(C(=O)O)c1.
What is the InChIKey of 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is FKQGZRUMJXAKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N4O24/c69-49-25-1-26-6-34(54(74)66-46-19-39(59(81)82)14-40(20-46)60(83)84)8-28(50(26)70)3-30-10-36(56(76)68-48-23-43(63(89)90)16-44(24-48)64(91)92)12-32(52(30)72)4-31-11-35(55(75)67-47-21-41(61(85)86)15-42(22-47)62(87)88)9-29(51(31)71)2-27(49)7-33(5-25)53(73)65-45-17-37(57(77)78)13-38(18-45)58(79)80/h5-24,69-72H,1-4H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92).
What are the key properties of 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 1253.06 g/mol, XLogP of 7.78, 16 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 46884450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).