tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate

C65H81Cl2FN6O12S — CID 175966321

About tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate

tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate (PubChem CID 175966321) has the molecular formula C65H81Cl2FN6O12S and a molecular weight of 1260.36 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate
• PubChem CID: 175966321
• Molecular Formula: C65H81Cl2FN6O12S
• Molecular Weight: 1260.36 g/mol
• Exact Mass: 1258.50
• IUPAC Name: tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate
• SMILES: COCCOCCOCCOCCOCCOC[C@@]1(C)CC=C(c2nccc(COc3ccc4cc3C[C@H](C(=O)OC(C)(C)C)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/C65H81Cl2FN6O12S/c1-42-53-43(2)57(67)58(56(42)66)84-50(37-74-23-21-73(7)22-24-74)39-82-49-13-14-51(46(35-49)36-52(63(75)86-64(3,4)5)85-61-55-54(53)59(87-62(55)71-41-70-61)44-9-11-47(68)12-10-44)83-38-48-17-20-69-60(72-48)45-15-18-65(6,19-16-45)40-81-34-33-80-32-31-79-30-29-78-28-27-77-26-25-76-8/h9-15,17,20,35,41,50,52H,16,18-19,21-34,36-40H2,1-8H3/t50-,52-,65+/m1/s1
• InChIKey: HZOYYENEIZHJBM-ZUTSIDCYSA-N
• XLogP: 11.48
• TPSA: 176.64 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.36
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate?

The IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate (CID 175966321) is tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate.

What is the SMILES notation for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate?

The canonical SMILES for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate is COCCOCCOCCOCCOCCOC[C@@]1(C)CC=C(c2nccc(COc3ccc4cc3C[C@H](C(=O)OC(C)(C)C)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 tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate?

The InChIKey is HZOYYENEIZHJBM-ZUTSIDCYSA-N. The full InChI is InChI=1S/C65H81Cl2FN6O12S/c1-42-53-43(2)57(67)58(56(42)66)84-50(37-74-23-21-73(7)22-24-74)39-82-49-13-14-51(46(35-49)36-52(63(75)86-64(3,4)5)85-61-55-54(53)59(87-62(55)71-41-70-61)44-9-11-47(68)12-10-44)83-38-48-17-20-69-60(72-48)45-15-18-65(6,19-16-45)40-81-34-33-80-32-31-79-30-29-78-28-27-77-26-25-76-8/h9-15,17,20,35,41,50,52H,16,18-19,21-34,36-40H2,1-8H3/t50-,52-,65+/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate?

tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate has a molecular weight of 1260.36 g/mol, XLogP of 11.48, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[(4R)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-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-carboxylate is sourced from PubChem (CID 175966321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).