(11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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

C46H45Cl2FN6O8S2 — CID 154608253

About (11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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-(1,1-dioxothiolan-3-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 154608253) has the molecular formula C46H45Cl2FN6O8S2 and a molecular weight of 963.94 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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-(1,1-dioxothiolan-3-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: 154608253
• Molecular Formula: C46H45Cl2FN6O8S2
• Molecular Weight: 963.94 g/mol
• Exact Mass: 962.21
• IUPAC Name: (11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(C3CCS(=O)(=O)C3)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C46H45Cl2FN6O8S2/c1-25-36-26(2)40(48)41(39(25)47)62-33(20-55-15-13-54(3)14-16-55)22-60-32-8-9-34(61-21-31-10-12-50-43(53-31)28-11-17-65(58,59)23-28)29(18-32)19-35(46(56)57)63-44-38-37(36)42(64-45(38)52-24-51-44)27-4-6-30(49)7-5-27/h4-10,12,18,24,28,33,35H,11,13-17,19-23H2,1-3H3,(H,56,57)/t28?,33-,35-/m1/s1
• InChIKey: QLFDDFCZLAFMDN-XUHSPZGPSA-N
• XLogP: 7.82
• TPSA: 166.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.94
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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-(1,1-dioxothiolan-3-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 154608253) is (11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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-(1,1-dioxothiolan-3-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-(1,1-dioxothiolan-3-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 Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(C3CCS(=O)(=O)C3)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of (11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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 QLFDDFCZLAFMDN-XUHSPZGPSA-N. The full InChI is InChI=1S/C46H45Cl2FN6O8S2/c1-25-36-26(2)40(48)41(39(25)47)62-33(20-55-15-13-54(3)14-16-55)22-60-32-8-9-34(61-21-31-10-12-50-43(53-31)28-11-17-65(58,59)23-28)29(18-32)19-35(46(56)57)63-44-38-37(36)42(64-45(38)52-24-51-44)27-4-6-30(49)7-5-27/h4-10,12,18,24,28,33,35H,11,13-17,19-23H2,1-3H3,(H,56,57)/t28?,33-,35-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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-(1,1-dioxothiolan-3-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 963.94 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23,26-dichloro-14-[[2-(1,1-dioxothiolan-3-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 154608253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).