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

C56H56N4O16P4 — CID 12012682

IUPAC[25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid
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
InChIInChI=1S/C56H56N4O16P4/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)
InChIKeyYVBHORDRNFZWIO-UHFFFAOYSA-N
MW1164.97 g/mol
LogP9.17
Rot. Bonds16

About [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid

[25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid (PubChem CID 12012682) has the molecular formula C56H56N4O16P4 and a molecular weight of 1164.97 g/mol. Its IUPAC name is [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid.

Molecular Properties

Compound Name[25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid
PubChem CID12012682
Molecular FormulaC56H56N4O16P4
Molecular Weight1164.97 g/mol
Exact Mass1164.26
IUPAC Name[25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid
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
InChIInChI=1S/C56H56N4O16P4/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)
InChIKeyYVBHORDRNFZWIO-UHFFFAOYSA-N
XLogP9.17
TPSA340.60 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001164.97
LogP ≤ 59.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid?
The IUPAC name of [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid (CID 12012682) is [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid.
What is the SMILES notation for [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid?
The canonical SMILES for [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid 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.
What is the InChIKey of [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid?
The InChIKey is YVBHORDRNFZWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N4O16P4/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).
What are the key properties of [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid?
[25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid has a molecular weight of 1164.97 g/mol, XLogP of 9.17, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-11,17,23-tris(phosphonomethyl)-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]methylphosphonic acid is sourced from PubChem (CID 12012682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).