(11R,20R)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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

C59H67Cl2FN6O12S — CID 155011637

About (11R,20R)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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 155011637) has the molecular formula C59H67Cl2FN6O12S and a molecular weight of 1174.19 g/mol. Its IUPAC name is (11R,20R)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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: 155011637
• Molecular Formula: C59H67Cl2FN6O12S
• Molecular Weight: 1174.19 g/mol
• Exact Mass: 1172.39
• IUPAC Name: (11R,20R)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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: CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCCOCCOC1CCC(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/C59H67Cl2FN6O12S/c1-33-47-34(2)51(61)54(50(33)60)79-42(27-68-19-17-67(3)18-20-68)29-75-41-13-14-43(37(25-41)26-44(59(69)70)80-57-49-48(47)55(81-58(49)65-32-64-57)35-5-9-38(62)10-6-35)76-28-39-15-16-63-56(66-39)36-7-11-40(12-8-36)73-23-21-72-22-24-74-46-31-78-52-45(71-4)30-77-53(46)52/h5-6,9-10,13-16,25,32,36,40,42,44-46,52-53H,7-8,11-12,17-24,26-31H2,1-4H3,(H,69,70)/t36?,40?,42-,44-,45-,46-,52-,53-/m1/s1
• InChIKey: QIOZCVBBCFRCLP-FCLQFWGXSA-N
• XLogP: 9.18
• TPSA: 187.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.19
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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 155011637) is (11R,20R)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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 CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCCOCCOC1CCC(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)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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 QIOZCVBBCFRCLP-FCLQFWGXSA-N. The full InChI is InChI=1S/C59H67Cl2FN6O12S/c1-33-47-34(2)51(61)54(50(33)60)79-42(27-68-19-17-67(3)18-20-68)29-75-41-13-14-43(37(25-41)26-44(59(69)70)80-57-49-48(47)55(81-58(49)65-32-64-57)35-5-9-38(62)10-6-35)76-28-39-15-16-63-56(66-39)36-7-11-40(12-8-36)73-23-21-72-22-24-74-46-31-78-52-45(71-4)30-77-53(46)52/h5-6,9-10,13-16,25,32,36,40,42,44-46,52-53H,7-8,11-12,17-24,26-31H2,1-4H3,(H,69,70)/t36?,40?,42-,44-,45-,46-,52-,53-/m1/s1.

What are the key properties of (11R,20R)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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 1174.19 g/mol, XLogP of 9.18, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-14-[[2-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methoxy]-23,26-dichloro-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 155011637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).