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

C49H47ClFN5O8S — CID 175808519

About ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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 175808519) has the molecular formula C49H47ClFN5O8S and a molecular weight of 920.46 g/mol. Its IUPAC name is ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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: 175808519
• Molecular Formula: C49H47ClFN5O8S
• Molecular Weight: 920.46 g/mol
• Exact Mass: 919.28
• IUPAC Name: ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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](CN(C)CCOC)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1
• InChI: InChI=1S/C49H47ClFN5O8S/c1-6-60-49(57)41-24-31-23-34(15-17-38(31)62-26-33-19-20-52-46(55-33)37-9-7-8-10-39(37)59-5)61-27-35(25-56(3)21-22-58-4)63-40-18-16-36(29(2)44(40)50)42-43-47(64-41)53-28-54-48(43)65-45(42)30-11-13-32(51)14-12-30/h7-20,23,28,35,41H,6,21-22,24-27H2,1-5H3/t35-,41-/m1/s1
• InChIKey: LLEGSNHESSOTFS-QIRLOONUSA-N
• XLogP: 9.44
• TPSA: 136.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.46
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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 175808519) is ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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](CN(C)CCOC)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1.

What is the InChIKey of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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 LLEGSNHESSOTFS-QIRLOONUSA-N. The full InChI is InChI=1S/C49H47ClFN5O8S/c1-6-60-49(57)41-24-31-23-34(15-17-38(31)62-26-33-19-20-52-46(55-33)37-9-7-8-10-39(37)59-5)61-27-35(25-56(3)21-22-58-4)63-40-18-16-36(29(2)44(40)50)42-43-47(64-41)53-28-54-48(43)65-45(42)30-11-13-32(51)14-12-30/h7-20,23,28,35,41H,6,21-22,24-27H2,1-5H3/t35-,41-/m1/s1.

What are the key properties of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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 920.46 g/mol, XLogP of 9.44, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-[[2-methoxyethyl(methyl)amino]methyl]-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-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 175808519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).