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

C56H62Cl2F2N6O10S — CID 154608260

About (11R,20R)-23,26-dichloro-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 154608260) has the molecular formula C56H62Cl2F2N6O10S and a molecular weight of 1120.11 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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: 154608260
• Molecular Formula: C56H62Cl2F2N6O10S
• Molecular Weight: 1120.11 g/mol
• Exact Mass: 1118.36
• IUPAC Name: (11R,20R)-23,26-dichloro-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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(F)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/C56H62Cl2F2N6O10S/c1-34-45-35(2)49(58)50(48(34)57)75-42(29-66-19-17-65(3)18-20-66)31-73-41-9-10-43(38(27-41)28-44(55(67)68)76-53-47-46(45)51(77-54(47)63-33-62-53)36-5-7-39(59)8-6-36)74-30-40-13-16-61-52(64-40)37-11-14-56(60,15-12-37)32-72-26-25-71-24-23-70-22-21-69-4/h5-11,13,16,27,33,42,44H,12,14-15,17-26,28-32H2,1-4H3,(H,67,68)/t42-,44-,56-/m1/s1
• InChIKey: OVSWYHOWUWIGBO-CLOCCAGTSA-N
• XLogP: 9.89
• 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	1120.11
LogP ≤ 5	9.89
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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 154608260) is (11R,20R)-23,26-dichloro-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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(F)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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 OVSWYHOWUWIGBO-CLOCCAGTSA-N. The full InChI is InChI=1S/C56H62Cl2F2N6O10S/c1-34-45-35(2)49(58)50(48(34)57)75-42(29-66-19-17-65(3)18-20-66)31-73-41-9-10-43(38(27-41)28-44(55(67)68)76-53-47-46(45)51(77-54(47)63-33-62-53)36-5-7-39(59)8-6-36)74-30-40-13-16-61-52(64-40)37-11-14-56(60,15-12-37)32-72-26-25-71-24-23-70-22-21-69-4/h5-11,13,16,27,33,42,44H,12,14-15,17-26,28-32H2,1-4H3,(H,67,68)/t42-,44-,56-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 1120.11 g/mol, XLogP of 9.89, 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-14-[[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 154608260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).