(11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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

C52H55Cl2FN6O9S — CID 155208596

About (11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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 155208596) has the molecular formula C52H55Cl2FN6O9S and a molecular weight of 1030.02 g/mol. Its IUPAC name is (11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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: 155208596
• Molecular Formula: C52H55Cl2FN6O9S
• Molecular Weight: 1030.02 g/mol
• Exact Mass: 1028.31
• IUPAC Name: (11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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(C3CCC(OCC4COCO4)CC3)n1)OCC(CN1CCN(C)CC1)O2
• InChI: InChI=1S/C52H55Cl2FN6O9S/c1-29-42-30(2)46(54)47(45(29)53)69-38(22-61-18-16-60(3)17-19-61)25-66-37-12-13-40(67-23-35-14-15-56-49(59-35)32-6-10-36(11-7-32)65-26-39-24-64-28-68-39)33(20-37)21-41(52(62)63)70-50-44-43(42)48(71-51(44)58-27-57-50)31-4-8-34(55)9-5-31/h4-5,8-9,12-15,20,27,32,36,38-39,41H,6-7,10-11,16-19,21-26,28H2,1-3H3,(H,62,63)/t32?,36?,38?,39?,41-/m1/s1
• InChIKey: KMDMARPPOMOUGV-NSJSVALNSA-N
• XLogP: 9.33
• TPSA: 159.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.02
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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 155208596) is (11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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(C3CCC(OCC4COCO4)CC3)n1)OCC(CN1CCN(C)CC1)O2.

What is the InChIKey of (11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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 KMDMARPPOMOUGV-NSJSVALNSA-N. The full InChI is InChI=1S/C52H55Cl2FN6O9S/c1-29-42-30(2)46(54)47(45(29)53)69-38(22-61-18-16-60(3)17-19-61)25-66-37-12-13-40(67-23-35-14-15-56-49(59-35)32-6-10-36(11-7-32)65-26-39-24-64-28-68-39)33(20-37)21-41(52(62)63)70-50-44-43(42)48(71-51(44)58-27-57-50)31-4-8-34(55)9-5-31/h4-5,8-9,12-15,20,27,32,36,38-39,41H,6-7,10-11,16-19,21-26,28H2,1-3H3,(H,62,63)/t32?,36?,38?,39?,41-/m1/s1.

What are the key properties of (11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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 1030.02 g/mol, XLogP of 9.33, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-23,26-dichloro-14-[[2-[4-(1,3-dioxolan-4-ylmethoxy)cyclohexyl]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 155208596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).