ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-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

C45H38ClFN4O8S — CID 175808249

About ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-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-(hydroxymethyl)-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 175808249) has the molecular formula C45H38ClFN4O8S and a molecular weight of 849.34 g/mol. Its IUPAC name is ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-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-(hydroxymethyl)-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: 175808249
• Molecular Formula: C45H38ClFN4O8S
• Molecular Weight: 849.34 g/mol
• Exact Mass: 848.21
• IUPAC Name: ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-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](CO)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1
• InChI: InChI=1S/C45H38ClFN4O8S/c1-4-55-45(53)37-20-27-19-30(13-15-34(27)57-22-29-17-18-48-42(51-29)33-7-5-6-8-35(33)54-3)56-23-31(21-52)58-36-16-14-32(25(2)40(36)46)38-39-43(59-37)49-24-50-44(39)60-41(38)26-9-11-28(47)12-10-26/h5-19,24,31,37,52H,4,20-23H2,1-3H3/t31-,37-/m1/s1
• InChIKey: RRBZMLZFSMTXEZ-PRDAIKMNSA-N
• XLogP: 8.86
• TPSA: 144.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.34
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-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-(hydroxymethyl)-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 175808249) is ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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](CO)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-(hydroxymethyl)-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 RRBZMLZFSMTXEZ-PRDAIKMNSA-N. The full InChI is InChI=1S/C45H38ClFN4O8S/c1-4-55-45(53)37-20-27-19-30(13-15-34(27)57-22-29-17-18-48-42(51-29)33-7-5-6-8-35(33)54-3)56-23-31(21-52)58-36-16-14-32(25(2)40(36)46)38-39-43(59-37)49-24-50-44(39)60-41(38)26-9-11-28(47)12-10-26/h5-19,24,31,37,52H,4,20-23H2,1-3H3/t31-,37-/m1/s1.

What are the key properties of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-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-(hydroxymethyl)-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 849.34 g/mol, XLogP of 8.86, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-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 175808249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).