(11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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

C57H60ClFN6O12S — CID 154608286

About (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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

(11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 154608286) has the molecular formula C57H60ClFN6O12S and a molecular weight of 1107.65 g/mol. Its IUPAC name is (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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: (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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: 154608286
• Molecular Formula: C57H60ClFN6O12S
• Molecular Weight: 1107.65 g/mol
• Exact Mass: 1106.37
• IUPAC Name: (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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: CO[C@H]1O[C@H](COc2cccc(-c3nccc(COc4ccc5cc4C[C@@H](C(=O)O)Oc4ncnc6sc(-c7ccc(F)cc7)c(c46)-c4ccc(c(Cl)c4C)O[C@H](CN4CCN(C)CC4)CO5)n3)c2)[C@@H](OC)[C@H](OC)[C@@H]1OC
• InChI: InChI=1S/C57H60ClFN6O12S/c1-32-41-15-17-43(48(32)58)75-40(27-65-22-20-64(2)21-23-65)29-72-39-14-16-42(35(25-39)26-44(56(66)67)76-54-47-46(41)52(78-55(47)62-31-61-54)33-10-12-36(59)13-11-33)74-28-37-18-19-60-53(63-37)34-8-7-9-38(24-34)73-30-45-49(68-3)50(69-4)51(70-5)57(71-6)77-45/h7-19,24-25,31,40,44-45,49-51,57H,20-23,26-30H2,1-6H3,(H,66,67)/t40-,44+,45-,49-,50+,51+,57+/m1/s1
• InChIKey: SFVWPIBTAAJOOU-RFSIIGCRSA-N
• XLogP: 8.42
• TPSA: 187.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.65
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 154608286) is (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 CO[C@H]1O[C@H](COc2cccc(-c3nccc(COc4ccc5cc4C[C@@H](C(=O)O)Oc4ncnc6sc(-c7ccc(F)cc7)c(c46)-c4ccc(c(Cl)c4C)O[C@H](CN4CCN(C)CC4)CO5)n3)c2)[C@@H](OC)[C@H](OC)[C@@H]1OC.

What is the InChIKey of (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 SFVWPIBTAAJOOU-RFSIIGCRSA-N. The full InChI is InChI=1S/C57H60ClFN6O12S/c1-32-41-15-17-43(48(32)58)75-40(27-65-22-20-64(2)21-23-65)29-72-39-14-16-42(35(25-39)26-44(56(66)67)76-54-47-46(41)52(78-55(47)62-31-61-54)33-10-12-36(59)13-11-33)74-28-37-18-19-60-53(63-37)34-8-7-9-38(24-34)73-30-45-49(68-3)50(69-4)51(70-5)57(71-6)77-45/h7-19,24-25,31,40,44-45,49-51,57H,20-23,26-30H2,1-6H3,(H,66,67)/t40-,44+,45-,49-,50+,51+,57+/m1/s1.

What are the key properties of (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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?

(11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 1107.65 g/mol, XLogP of 8.42, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[3-[[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-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 154608286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).