(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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

C57H65Cl2FN6O10S — CID 154608293

About (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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 154608293) has the molecular formula C57H65Cl2FN6O10S and a molecular weight of 1116.15 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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: 154608293
• Molecular Formula: C57H65Cl2FN6O10S
• Molecular Weight: 1116.15 g/mol
• Exact Mass: 1114.38
• IUPAC Name: (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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: COCCOCCOCCOC[C@]1(C)CC=C(c2nccc(COc3ccc4cc3C[C@H](C(=O)O)Oc3ncnc5sc(-c6ccc(F)cc6)c(c35)-c3c(C)c(Cl)c(c(Cl)c3C)O[C@H](CN3CCN(C)CC3)CO4)n2)CC1
• InChI: InChI=1S/C57H65Cl2FN6O10S/c1-35-46-36(2)50(59)51(49(35)58)75-43(30-66-20-18-65(4)19-21-66)32-73-42-10-11-44(39(28-42)29-45(56(67)68)76-54-48-47(46)52(77-55(48)63-34-62-54)37-6-8-40(60)9-7-37)74-31-41-14-17-61-53(64-41)38-12-15-57(3,16-13-38)33-72-27-26-71-25-24-70-23-22-69-5/h6-12,14,17,28,34,43,45H,13,15-16,18-27,29-33H2,1-5H3,(H,67,68)/t43-,45-,57-/m1/s1
• InChIKey: XEBYXYLLVDBRRR-FYALDPAYSA-N
• XLogP: 10.19
• TPSA: 169.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.15
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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 154608293) is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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 COCCOCCOCCOC[C@]1(C)CC=C(c2nccc(COc3ccc4cc3C[C@H](C(=O)O)Oc3ncnc5sc(-c6ccc(F)cc6)c(c35)-c3c(C)c(Cl)c(c(Cl)c3C)O[C@H](CN3CCN(C)CC3)CO4)n2)CC1.

What is the InChIKey of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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 XEBYXYLLVDBRRR-FYALDPAYSA-N. The full InChI is InChI=1S/C57H65Cl2FN6O10S/c1-35-46-36(2)50(59)51(49(35)58)75-43(30-66-20-18-65(4)19-21-66)32-73-42-10-11-44(39(28-42)29-45(56(67)68)76-54-48-47(46)52(77-55(48)63-34-62-54)37-6-8-40(60)9-7-37)74-31-41-14-17-61-53(64-41)38-12-15-57(3,16-13-38)33-72-27-26-71-25-24-70-23-22-69-5/h6-12,14,17,28,34,43,45H,13,15-16,18-27,29-33H2,1-5H3,(H,67,68)/t43-,45-,57-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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 1116.15 g/mol, XLogP of 10.19, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]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 154608293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).