tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate

C60H48N4Na4O12 — CID 57392221

About tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate

tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate (PubChem CID 57392221) has the molecular formula C60H48N4Na4O12 and a molecular weight of 1109.02 g/mol. Its IUPAC name is tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate.

Molecular Properties

• Compound Name: tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate
• PubChem CID: 57392221
• Molecular Formula: C60H48N4Na4O12
• Molecular Weight: 1109.02 g/mol
• Exact Mass: 1108.29
• IUPAC Name: tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate
• 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.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C60H52N4O12.4Na/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);;;;/q;4*+1/p-4
• InChIKey: CDKCCNMJAAAINX-UHFFFAOYSA-J
• XLogP: -8.35
• TPSA: 271.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.02
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate?

The IUPAC name of tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate (CID 57392221) is tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate.

What is the SMILES notation for tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate?

The canonical SMILES for tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate 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.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate?

The InChIKey is CDKCCNMJAAAINX-UHFFFAOYSA-J. The full InChI is InChI=1S/C60H52N4O12.4Na/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);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate?

tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate has a molecular weight of 1109.02 g/mol, XLogP of -8.35, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-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]acetate is sourced from PubChem (CID 57392221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).