(2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide

C62H90ClFN6O13 — CID 166632519

About (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide

(2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide (PubChem CID 166632519) has the molecular formula C62H90ClFN6O13 and a molecular weight of 1181.88 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide
• PubChem CID: 166632519
• Molecular Formula: C62H90ClFN6O13
• Molecular Weight: 1181.88 g/mol
• Exact Mass: 1180.62
• IUPAC Name: (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H](Cc3ccc(NC(=O)[C@H](Cc4ccccc4Cl)NC(=O)Cc4ccc(F)cc4)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C62H90ClFN6O13/c1-34(2)52-59(77)66-45(27-40-20-24-44(25-21-40)65-58(76)47(29-42-16-14-15-17-46(42)63)67-49(71)28-41-18-22-43(64)23-19-41)30-50(72)70(12)33-35(3)31-61(8,78)56(83-60-53(73)48(69(10)11)26-36(4)80-60)37(5)54(38(6)57(75)68-52)82-51-32-62(9,79-13)55(74)39(7)81-51/h14-25,34-39,45,47-48,51-56,60,73-74,78H,26-33H2,1-13H3,(H,65,76)(H,66,77)(H,67,71)(H,68,75)/t35-,36-,37+,38-,39+,45-,47+,48+,51+,52+,53-,54+,55+,56-,60+,61-,62-/m1/s1
• InChIKey: CCFQKJBQSGYYGJ-LEDRWUFOSA-N
• XLogP: 5.56
• TPSA: 246.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1181.88
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide?

The IUPAC name of (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide (CID 166632519) is (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide?

The canonical SMILES for (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H](Cc3ccc(NC(=O)[C@H](Cc4ccccc4Cl)NC(=O)Cc4ccc(F)cc4)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide?

The InChIKey is CCFQKJBQSGYYGJ-LEDRWUFOSA-N. The full InChI is InChI=1S/C62H90ClFN6O13/c1-34(2)52-59(77)66-45(27-40-20-24-44(25-21-40)65-58(76)47(29-42-16-14-15-17-46(42)63)67-49(71)28-41-18-22-43(64)23-19-41)30-50(72)70(12)33-35(3)31-61(8,78)56(83-60-53(73)48(69(10)11)26-36(4)80-60)37(5)54(38(6)57(75)68-52)82-51-32-62(9,79-13)55(74)39(7)81-51/h14-25,34-39,45,47-48,51-56,60,73-74,78H,26-33H2,1-13H3,(H,65,76)(H,66,77)(H,67,71)(H,68,75)/t35-,36-,37+,38-,39+,45-,47+,48+,51+,52+,53-,54+,55+,56-,60+,61-,62-/m1/s1.

What are the key properties of (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide?

(2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide has a molecular weight of 1181.88 g/mol, XLogP of 5.56, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 166632519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).