tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate

C52H44N4Na4O16P4 — CID 71594034

About tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate

tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate (PubChem CID 71594034) has the molecular formula C52H44N4Na4O16P4 and a molecular weight of 1196.79 g/mol. Its IUPAC name is tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate.

Molecular Properties

• Compound Name: tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate
• PubChem CID: 71594034
• Molecular Formula: C52H44N4Na4O16P4
• Molecular Weight: 1196.79 g/mol
• Exact Mass: 1196.13
• IUPAC Name: tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate
• SMILES: Cc1cccc(-c2cccc(COc3c4cc(P(=O)([O-])O)cc3Cc3cc(P(=O)([O-])O)cc(c3O)Cc3cc(P(=O)([O-])O)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(P(=O)([O-])O)cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C52H48N4O16P4.4Na/c1-29-7-3-11-45(53-29)47-13-5-9-39(55-47)27-71-51-35-15-31-19-41(73(59,60)61)21-33(49(31)57)17-37-25-44(76(68,69)70)26-38(52(37)72-28-40-10-6-14-48(56-40)46-12-4-8-30(2)54-46)18-34-22-42(74(62,63)64)20-32(50(34)58)16-36(51)24-43(23-35)75(65,66)67;;;;/h3-14,19-26,57-58H,15-18,27-28H2,1-2H3,(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)(H2,68,69,70);;;;/q;4*+1/p-4
• InChIKey: MLGCUTFKYUBOFS-UHFFFAOYSA-J
• XLogP: -8.84
• TPSA: 351.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.79
LogP ≤ 5	-8.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate?

The IUPAC name of tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate (CID 71594034) is tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate.

What is the SMILES notation for tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate?

The canonical SMILES for tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate is Cc1cccc(-c2cccc(COc3c4cc(P(=O)([O-])O)cc3Cc3cc(P(=O)([O-])O)cc(c3O)Cc3cc(P(=O)([O-])O)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(P(=O)([O-])O)cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate?

The InChIKey is MLGCUTFKYUBOFS-UHFFFAOYSA-J. The full InChI is InChI=1S/C52H48N4O16P4.4Na/c1-29-7-3-11-45(53-29)47-13-5-9-39(55-47)27-71-51-35-15-31-19-41(73(59,60)61)21-33(49(31)57)17-37-25-44(76(68,69)70)26-38(52(37)72-28-40-10-6-14-48(56-40)46-12-4-8-30(2)54-46)18-34-22-42(74(62,63)64)20-32(50(34)58)16-36(51)24-43(23-35)75(65,66)67;;;;/h3-14,19-26,57-58H,15-18,27-28H2,1-2H3,(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)(H2,68,69,70);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate?

tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate has a molecular weight of 1196.79 g/mol, XLogP of -8.84, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate is sourced from PubChem (CID 71594034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).