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

C56H52N4Na4O16P4 — CID 57397514

IUPACtetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate
SMILESCc1cccc(-c2cccc(COc3c4cc(CP(=O)([O-])O)cc3Cc3cc(CP(=O)([O-])O)cc(c3O)Cc3cc(CP(=O)([O-])O)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CP(=O)([O-])O)cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H56N4O16P4.4Na/c1-33-7-3-11-49(57-33)51-13-5-9-47(59-51)27-75-55-43-19-37(31-79(69,70)71)20-44(55)24-40-16-36(30-78(66,67)68)18-42(54(40)62)26-46-22-38(32-80(72,73)74)21-45(25-41-17-35(29-77(63,64)65)15-39(23-43)53(41)61)56(46)76-28-48-10-6-14-52(60-48)50-12-4-8-34(2)58-50;;;;/h3-22,61-62H,23-32H2,1-2H3,(H2,63,64,65)(H2,66,67,68)(H2,69,70,71)(H2,72,73,74);;;;/q;4*+1/p-4
InChIKeyGKTWSTNQTGWIKE-UHFFFAOYSA-J
MW1252.90 g/mol
LogP-5.34
Rot. Bonds16

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

tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate (PubChem CID 57397514) has the molecular formula C56H52N4Na4O16P4 and a molecular weight of 1252.90 g/mol. Its IUPAC name is tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate.

Molecular Properties

Compound Nametetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate
PubChem CID57397514
Molecular FormulaC56H52N4Na4O16P4
Molecular Weight1252.90 g/mol
Exact Mass1252.19
IUPAC Nametetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate
SMILESCc1cccc(-c2cccc(COc3c4cc(CP(=O)([O-])O)cc3Cc3cc(CP(=O)([O-])O)cc(c3O)Cc3cc(CP(=O)([O-])O)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CP(=O)([O-])O)cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H56N4O16P4.4Na/c1-33-7-3-11-49(57-33)51-13-5-9-47(59-51)27-75-55-43-19-37(31-79(69,70)71)20-44(55)24-40-16-36(30-78(66,67)68)18-42(54(40)62)26-46-22-38(32-80(72,73)74)21-45(25-41-17-35(29-77(63,64)65)15-39(23-43)53(41)61)56(46)76-28-48-10-6-14-52(60-48)50-12-4-8-34(2)58-50;;;;/h3-22,61-62H,23-32H2,1-2H3,(H2,63,64,65)(H2,66,67,68)(H2,69,70,71)(H2,72,73,74);;;;/q;4*+1/p-4
InChIKeyGKTWSTNQTGWIKE-UHFFFAOYSA-J
XLogP-5.34
TPSA351.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.90
LogP ≤ 5-5.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate?
The IUPAC name of tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate (CID 57397514) is tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate.
What is the SMILES notation for tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate?
The canonical SMILES for tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate is Cc1cccc(-c2cccc(COc3c4cc(CP(=O)([O-])O)cc3Cc3cc(CP(=O)([O-])O)cc(c3O)Cc3cc(CP(=O)([O-])O)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CP(=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]methyl]-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]methyl-hydroxyphosphinate?
The InChIKey is GKTWSTNQTGWIKE-UHFFFAOYSA-J. The full InChI is InChI=1S/C56H56N4O16P4.4Na/c1-33-7-3-11-49(57-33)51-13-5-9-47(59-51)27-75-55-43-19-37(31-79(69,70)71)20-44(55)24-40-16-36(30-78(66,67)68)18-42(54(40)62)26-46-22-38(32-80(72,73)74)21-45(25-41-17-35(29-77(63,64)65)15-39(23-43)53(41)61)56(46)76-28-48-10-6-14-52(60-48)50-12-4-8-34(2)58-50;;;;/h3-22,61-62H,23-32H2,1-2H3,(H2,63,64,65)(H2,66,67,68)(H2,69,70,71)(H2,72,73,74);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate?
tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-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]methyl-hydroxyphosphinate has a molecular weight of 1252.90 g/mol, XLogP of -5.34, 16 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]methyl]-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]methyl-hydroxyphosphinate is sourced from PubChem (CID 57397514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).