ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate

C52H52ClFN6O9S2 — CID 175808089

About ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate

ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate (PubChem CID 175808089) has the molecular formula C52H52ClFN6O9S2 and a molecular weight of 1023.61 g/mol. Its IUPAC name is ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate
• PubChem CID: 175808089
• Molecular Formula: C52H52ClFN6O9S2
• Molecular Weight: 1023.61 g/mol
• Exact Mass: 1022.29
• IUPAC Name: ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate
• SMILES: CCOC(=O)[C@H]1Cc2cc(ccc2OCc2ccnc(-c3ccccc3OC)n2)OC[C@@H](CN2CCN(C)[C@@H](CS(C)(=O)=O)C2)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1
• InChI: InChI=1S/C52H52ClFN6O9S2/c1-6-65-52(61)44-24-33-23-37(15-17-41(33)67-27-35-19-20-55-49(58-35)40-9-7-8-10-42(40)64-4)66-28-38(26-60-22-21-59(3)36(25-60)29-71(5,62)63)68-43-18-16-39(31(2)47(43)53)45-46-50(69-44)56-30-57-51(46)70-48(45)32-11-13-34(54)14-12-32/h7-20,23,30,36,38,44H,6,21-22,24-29H2,1-5H3/t36-,38-,44-/m1/s1
• InChIKey: MHGPTBBHALCUJG-UYMVBUFZSA-N
• XLogP: 8.52
• TPSA: 164.63 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.61
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate?

The IUPAC name of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate (CID 175808089) is ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate.

What is the SMILES notation for ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate?

The canonical SMILES for ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate is CCOC(=O)[C@H]1Cc2cc(ccc2OCc2ccnc(-c3ccccc3OC)n2)OC[C@@H](CN2CCN(C)[C@@H](CS(C)(=O)=O)C2)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1.

What is the InChIKey of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate?

The InChIKey is MHGPTBBHALCUJG-UYMVBUFZSA-N. The full InChI is InChI=1S/C52H52ClFN6O9S2/c1-6-65-52(61)44-24-33-23-37(15-17-41(33)67-27-35-19-20-55-49(58-35)40-9-7-8-10-42(40)64-4)66-28-38(26-60-22-21-59(3)36(25-60)29-71(5,62)63)68-43-18-16-39(31(2)47(43)53)45-46-50(69-44)56-30-57-51(46)70-48(45)32-11-13-34(54)14-12-32/h7-20,23,30,36,38,44H,6,21-22,24-29H2,1-5H3/t36-,38-,44-/m1/s1.

What are the key properties of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate?

ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate has a molecular weight of 1023.61 g/mol, XLogP of 8.52, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R)-4-methyl-3-(methylsulfonylmethyl)piperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate is sourced from PubChem (CID 175808089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).