(11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

C50H48ClFN6O9S — CID 174157214

About (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

(11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (PubChem CID 174157214) has the molecular formula C50H48ClFN6O9S and a molecular weight of 963.48 g/mol. Its IUPAC name is (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• PubChem CID: 174157214
• Molecular Formula: C50H48ClFN6O9S
• Molecular Weight: 963.48 g/mol
• Exact Mass: 962.29
• IUPAC Name: (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• SMILES: Cc1c2ccc(c1Cl)OC(CN1CCN(C)CC1)COc1ccc(OCc3ccnc(-c4ccc(OC[C@H](O)CO)cc4)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
• InChI: InChI=1S/C50H48ClFN6O9S/c1-29-39-12-14-41(45(29)51)66-38(23-58-19-17-57(2)18-20-58)27-64-37-11-13-40(65-25-34-15-16-53-47(56-34)31-5-9-36(10-6-31)63-26-35(60)24-59)32(21-37)22-42(50(61)62)67-48-44-43(39)46(68-49(44)55-28-54-48)30-3-7-33(52)8-4-30/h3-16,21,28,35,38,42,59-60H,17-20,22-27H2,1-2H3,(H,61,62)/t35-,38?,42-/m1/s1
• InChIKey: IXOLFCSTXNWZLJ-RGBVYYMWSA-N
• XLogP: 7.36
• TPSA: 181.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.48
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The IUPAC name of (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (CID 174157214) is (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

What is the SMILES notation for (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The canonical SMILES for (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is Cc1c2ccc(c1Cl)OC(CN1CCN(C)CC1)COc1ccc(OCc3ccnc(-c4ccc(OC[C@H](O)CO)cc4)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13.

What is the InChIKey of (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The InChIKey is IXOLFCSTXNWZLJ-RGBVYYMWSA-N. The full InChI is InChI=1S/C50H48ClFN6O9S/c1-29-39-12-14-41(45(29)51)66-38(23-58-19-17-57(2)18-20-58)27-64-37-11-13-40(65-25-34-15-16-53-47(56-34)31-5-9-36(10-6-31)63-26-35(60)24-59)32(21-37)22-42(50(61)62)67-48-44-43(39)46(68-49(44)55-28-54-48)30-3-7-33(52)8-4-30/h3-16,21,28,35,38,42,59-60H,17-20,22-27H2,1-2H3,(H,61,62)/t35-,38?,42-/m1/s1.

What are the key properties of (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

(11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid has a molecular weight of 963.48 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-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(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is sourced from PubChem (CID 174157214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).