ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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

C52H43ClF2N4O10S2 — CID 175808359

About ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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 175808359) has the molecular formula C52H43ClF2N4O10S2 and a molecular weight of 1021.52 g/mol. Its IUPAC name is ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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: 175808359
• Molecular Formula: C52H43ClF2N4O10S2
• Molecular Weight: 1021.52 g/mol
• Exact Mass: 1020.21
• IUPAC Name: ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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(ccc2OC(F)c2ccnc(-c3ccccc3OC)n2)OC[C@H](COS(=O)(=O)c2ccc(C)cc2)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1
• InChI: InChI=1S/C52H43ClF2N4O10S2/c1-5-64-52(60)43-25-32-24-34(16-20-40(32)68-48(55)39-22-23-56-49(59-39)38-8-6-7-9-41(38)63-4)65-26-35(27-66-71(61,62)36-17-10-29(2)11-18-36)67-42-21-19-37(30(3)46(42)53)44-45-50(69-43)57-28-58-51(45)70-47(44)31-12-14-33(54)15-13-31/h6-24,28,35,43,48H,5,25-27H2,1-4H3/t35-,43-,48?/m1/s1
• InChIKey: JAJFBOYXXAHCNF-APDAIIJISA-N
• XLogP: 11.05
• TPSA: 167.38 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.52
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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 175808359) is ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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(ccc2OC(F)c2ccnc(-c3ccccc3OC)n2)OC[C@H](COS(=O)(=O)c2ccc(C)cc2)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1.

What is the InChIKey of ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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 JAJFBOYXXAHCNF-APDAIIJISA-N. The full InChI is InChI=1S/C52H43ClF2N4O10S2/c1-5-64-52(60)43-25-32-24-34(16-20-40(32)68-48(55)39-22-23-56-49(59-39)38-8-6-7-9-41(38)63-4)65-26-35(27-66-71(61,62)36-17-10-29(2)11-18-36)67-42-21-19-37(30(3)46(42)53)44-45-50(69-43)57-28-58-51(45)70-47(44)31-12-14-33(54)15-13-31/h6-24,28,35,43,48H,5,25-27H2,1-4H3/t35-,43-,48?/m1/s1.

What are the key properties of ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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 1021.52 g/mol, XLogP of 11.05, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (11R,20R)-23-chloro-14-[fluoro-[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylphenyl)sulfonyloxymethyl]-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 175808359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).