2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid

C52H44N4O12S4 — CID 46229433

About 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid

2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid (PubChem CID 46229433) has the molecular formula C52H44N4O12S4 and a molecular weight of 1045.21 g/mol. Its IUPAC name is 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid
• PubChem CID: 46229433
• Molecular Formula: C52H44N4O12S4
• Molecular Weight: 1045.21 g/mol
• Exact Mass: 1044.18
• IUPAC Name: 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid
• SMILES: Cc1csc(-c2nc(COc3c4cc(CC(=O)O)cc3Cc3cc(CC(=O)O)cc(c3O)Cc3cc(CC(=O)O)cc(c3OCc3csc(-c5nc(C)cs5)n3)Cc3cc(CC(=O)O)cc(c3O)C4)cs2)n1
• InChI: InChI=1S/C52H44N4O12S4/c1-25-21-69-49(53-25)51-55-39(23-71-51)19-67-47-35-7-29(13-43(61)62)8-36(47)16-32-4-28(12-42(59)60)6-34(46(32)66)18-38-10-30(14-44(63)64)9-37(17-33-5-27(11-41(57)58)3-31(15-35)45(33)65)48(38)68-20-40-24-72-52(56-40)50-54-26(2)22-70-50/h3-10,21-24,65-66H,11-20H2,1-2H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)
• InChIKey: COQLGJZYILQBEB-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 259.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.21
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid?

The IUPAC name of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid (CID 46229433) is 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid.

What is the SMILES notation for 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid?

The canonical SMILES for 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid is Cc1csc(-c2nc(COc3c4cc(CC(=O)O)cc3Cc3cc(CC(=O)O)cc(c3O)Cc3cc(CC(=O)O)cc(c3OCc3csc(-c5nc(C)cs5)n3)Cc3cc(CC(=O)O)cc(c3O)C4)cs2)n1.

What is the InChIKey of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid?

The InChIKey is COQLGJZYILQBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4O12S4/c1-25-21-69-49(53-25)51-55-39(23-71-51)19-67-47-35-7-29(13-43(61)62)8-36(47)16-32-4-28(12-42(59)60)6-34(46(32)66)18-38-10-30(14-44(63)64)9-37(17-33-5-27(11-41(57)58)3-31(15-35)45(33)65)48(38)68-20-40-24-72-52(56-40)50-54-26(2)22-70-50/h3-10,21-24,65-66H,11-20H2,1-2H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64).

What are the key properties of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid?

2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid has a molecular weight of 1045.21 g/mol, XLogP of 9.22, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[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-dodecaenyl]acetic acid is sourced from PubChem (CID 46229433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).