2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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

C60H52N4O12 — CID 57392222

About 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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 57392222) has the molecular formula C60H52N4O12 and a molecular weight of 1021.09 g/mol. Its IUPAC name is 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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: 57392222
• Molecular Formula: C60H52N4O12
• Molecular Weight: 1021.09 g/mol
• Exact Mass: 1020.36
• IUPAC Name: 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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: Cc1cccc(-c2cccc(COc3c4cc(CC(=O)O)cc3Cc3cc(CC(=O)O)cc(c3O)Cc3cc(CC(=O)O)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CC(=O)O)cc(c3O)C4)n2)n1
• InChI: InChI=1S/C60H52N4O12/c1-33-7-3-11-49(61-33)51-13-5-9-47(63-51)31-75-59-43-19-37(25-55(69)70)20-44(59)28-40-16-36(24-54(67)68)18-42(58(40)74)30-46-22-38(26-56(71)72)21-45(29-41-17-35(23-53(65)66)15-39(27-43)57(41)73)60(46)76-32-48-10-6-14-52(64-48)50-12-4-8-34(2)62-50/h3-22,73-74H,23-32H2,1-2H3,(H,65,66)(H,67,68)(H,69,70)(H,71,72)
• InChIKey: BBVSPUYCXPCJLQ-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 259.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.09
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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 57392222) is 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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 Cc1cccc(-c2cccc(COc3c4cc(CC(=O)O)cc3Cc3cc(CC(=O)O)cc(c3O)Cc3cc(CC(=O)O)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CC(=O)O)cc(c3O)C4)n2)n1.

What is the InChIKey of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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 BBVSPUYCXPCJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N4O12/c1-33-7-3-11-49(61-33)51-13-5-9-47(63-51)31-75-59-43-19-37(25-55(69)70)20-44(59)28-40-16-36(24-54(67)68)18-42(58(40)74)30-46-22-38(26-56(71)72)21-45(29-41-17-35(23-53(65)66)15-39(27-43)57(41)73)60(46)76-32-48-10-6-14-52(64-48)50-12-4-8-34(2)62-50/h3-22,73-74H,23-32H2,1-2H3,(H,65,66)(H,67,68)(H,69,70)(H,71,72).

What are the key properties of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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 1021.09 g/mol, XLogP of 8.97, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]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 57392222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).