(2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide

C63H93ClN6O13 — CID 166629998

About (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide

(2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide (PubChem CID 166629998) has the molecular formula C63H93ClN6O13 and a molecular weight of 1177.92 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide
• PubChem CID: 166629998
• Molecular Formula: C63H93ClN6O13
• Molecular Weight: 1177.92 g/mol
• Exact Mass: 1176.65
• IUPAC Name: (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)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)Cc4ccccc4)cc3)NC(=O)[C@H](C(C)C)CNC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C63H93ClN6O13/c1-36(2)47-34-65-58(75)40(6)55(82-53-33-63(9,79-13)56(74)41(7)81-53)39(5)57(83-61-54(73)50(69(10)11)27-38(4)80-61)62(8,78)32-37(3)35-70(12)52(72)31-46(67-59(47)76)28-43-23-25-45(26-24-43)66-60(77)49(30-44-21-17-18-22-48(44)64)68-51(71)29-42-19-15-14-16-20-42/h14-26,36-41,46-47,49-50,53-57,61,73-74,78H,27-35H2,1-13H3,(H,65,75)(H,66,77)(H,67,76)(H,68,71)/t37-,38-,39+,40-,41+,46-,47+,49+,50+,53+,54-,55+,56+,57-,61+,62-,63-/m1/s1
• InChIKey: OGJKOFJVLBKQRE-SHPJPMCWSA-N
• XLogP: 5.67
• 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	1177.92
LogP ≤ 5	5.67
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-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?

The IUPAC name of (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide (CID 166629998) is (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide.

What is the SMILES notation for (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?

The canonical SMILES for (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)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)Cc4ccccc4)cc3)NC(=O)[C@H](C(C)C)CNC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?

The InChIKey is OGJKOFJVLBKQRE-SHPJPMCWSA-N. The full InChI is InChI=1S/C63H93ClN6O13/c1-36(2)47-34-65-58(75)40(6)55(82-53-33-63(9,79-13)56(74)41(7)81-53)39(5)57(83-61-54(73)50(69(10)11)27-38(4)80-61)62(8,78)32-37(3)35-70(12)52(72)31-46(67-59(47)76)28-43-23-25-45(26-24-43)66-60(77)49(30-44-21-17-18-22-48(44)64)68-51(71)29-42-19-15-14-16-20-42/h14-26,36-41,46-47,49-50,53-57,61,73-74,78H,27-35H2,1-13H3,(H,65,75)(H,66,77)(H,67,76)(H,68,71)/t37-,38-,39+,40-,41+,46-,47+,49+,50+,53+,54-,55+,56+,57-,61+,62-,63-/m1/s1.

What are the key properties of (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?

(2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide has a molecular weight of 1177.92 g/mol, XLogP of 5.67, 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-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 166629998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).