(11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid

C54H61Cl2FN6O9S — CID 155022573

About (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid

(11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid (PubChem CID 155022573) has the molecular formula C54H61Cl2FN6O9S and a molecular weight of 1060.09 g/mol. Its IUPAC name is (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
• PubChem CID: 155022573
• Molecular Formula: C54H61Cl2FN6O9S
• Molecular Weight: 1060.09 g/mol
• Exact Mass: 1058.36
• IUPAC Name: (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
• SMILES: COCCOCCOCC1CCC(c2nccc(COc3ccc4cc3C[C@H](C(=O)O)Oc3ncnc5sc(-c6ccc(F)cc6)c(c35)-c3c(C)c(Cl)c(c(Cl)c3C)OC(CN3CCN(C)CC3)CO4)n2)CC1
• InChI: InChI=1S/C54H61Cl2FN6O9S/c1-32-44-33(2)48(56)49(47(32)55)71-41(27-63-19-17-62(3)18-20-63)30-69-40-13-14-42(70-29-39-15-16-58-51(61-39)36-7-5-34(6-8-36)28-68-24-23-67-22-21-66-4)37(25-40)26-43(54(64)65)72-52-46-45(44)50(73-53(46)60-31-59-52)35-9-11-38(57)12-10-35/h9-16,25,31,34,36,41,43H,5-8,17-24,26-30H2,1-4H3,(H,64,65)/t34?,36?,41?,43-/m1/s1
• InChIKey: HVOAUOIRJLIXDQ-HESDNHGKSA-N
• XLogP: 9.87
• TPSA: 159.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.09
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The IUPAC name of (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid (CID 155022573) is (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid.

What is the SMILES notation for (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The canonical SMILES for (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid is COCCOCCOCC1CCC(c2nccc(COc3ccc4cc3C[C@H](C(=O)O)Oc3ncnc5sc(-c6ccc(F)cc6)c(c35)-c3c(C)c(Cl)c(c(Cl)c3C)OC(CN3CCN(C)CC3)CO4)n2)CC1.

What is the InChIKey of (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The InChIKey is HVOAUOIRJLIXDQ-HESDNHGKSA-N. The full InChI is InChI=1S/C54H61Cl2FN6O9S/c1-32-44-33(2)48(56)49(47(32)55)71-41(27-63-19-17-62(3)18-20-63)30-69-40-13-14-42(70-29-39-15-16-58-51(61-39)36-7-5-34(6-8-36)28-68-24-23-67-22-21-66-4)37(25-40)26-43(54(64)65)72-52-46-45(44)50(73-53(46)60-31-59-52)35-9-11-38(57)12-10-35/h9-16,25,31,34,36,41,43H,5-8,17-24,26-30H2,1-4H3,(H,64,65)/t34?,36?,41?,43-/m1/s1.

What are the key properties of (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

(11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid has a molecular weight of 1060.09 g/mol, XLogP of 9.87, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid is sourced from PubChem (CID 155022573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).