(11R,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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

C57H65Cl2FN6O9S — CID 155022554

About (11R,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 155022554) has the molecular formula C57H65Cl2FN6O9S and a molecular weight of 1100.15 g/mol. Its IUPAC name is (11R,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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: 155022554
• Molecular Formula: C57H65Cl2FN6O9S
• Molecular Weight: 1100.15 g/mol
• Exact Mass: 1098.39
• IUPAC Name: (11R,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(C3(COCCOC[C@H]4COCCO4)CCCCC3)n1)CC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C57H65Cl2FN6O9S/c1-35-46-36(2)50(59)51(49(35)58)74-42(29-66-21-19-65(3)20-22-66)13-7-37-8-14-44(39(27-37)28-45(55(67)68)75-53-48-47(46)52(76-54(48)63-34-62-53)38-9-11-40(60)12-10-38)73-30-41-15-18-61-56(64-41)57(16-5-4-6-17-57)33-71-24-23-69-31-43-32-70-25-26-72-43/h8-12,14-15,18,27,34,42-43,45H,4-7,13,16-17,19-26,28-33H2,1-3H3,(H,67,68)/t42-,43-,45+/m0/s1
• InChIKey: CJQVOAYSSVCEDK-WQNNDMHESA-N
• XLogP: 10.12
• TPSA: 159.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.15
LogP ≤ 5	10.12
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,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 155022554) is (11R,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(C3(COCCOC[C@H]4COCCO4)CCCCC3)n1)CC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of (11R,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 CJQVOAYSSVCEDK-WQNNDMHESA-N. The full InChI is InChI=1S/C57H65Cl2FN6O9S/c1-35-46-36(2)50(59)51(49(35)58)74-42(29-66-21-19-65(3)20-22-66)13-7-37-8-14-44(39(27-37)28-45(55(67)68)75-53-48-47(46)52(76-54(48)63-34-62-53)38-9-11-40(60)12-10-38)73-30-41-15-18-61-56(64-41)57(16-5-4-6-17-57)33-71-24-23-69-31-43-32-70-25-26-72-43/h8-12,14-15,18,27,34,42-43,45H,4-7,13,16-17,19-26,28-33H2,1-3H3,(H,67,68)/t42-,43-,45+/m0/s1.

What are the key properties of (11R,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 1100.15 g/mol, XLogP of 10.12, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20S)-23,26-dichloro-14-[[2-[1-[2-[[(2R)-1,4-dioxan-2-yl]methoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 155022554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).