(4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione

C40H66BrN3O10 — CID 153311364

About (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione

(4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione (PubChem CID 153311364) has the molecular formula C40H66BrN3O10 and a molecular weight of 828.88 g/mol. Its IUPAC name is (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione.

Molecular Properties

• Compound Name: (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
• PubChem CID: 153311364
• Molecular Formula: C40H66BrN3O10
• Molecular Weight: 828.88 g/mol
• Exact Mass: 827.39
• IUPAC Name: (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
• 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(Br)cc3)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C40H66BrN3O10/c1-22-19-39(6,49)36(54-38-33(46)30(43(8)9)16-23(2)51-38)24(3)34(53-32-20-40(7,50-11)35(47)26(5)52-32)25(4)37(48)42-29(18-31(45)44(10)21-22)17-27-12-14-28(41)15-13-27/h12-15,22-26,29-30,32-36,38,46-47,49H,16-21H2,1-11H3,(H,42,48)/t22-,23-,24+,25-,26+,29-,30+,32+,33-,34+,35+,36-,38+,39-,40-/m1/s1
• InChIKey: OTCHLWCNBYXVLB-KLBBMQGUSA-N
• XLogP: 3.49
• TPSA: 159.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.88
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione?

The IUPAC name of (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione (CID 153311364) is (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione.

What is the SMILES notation for (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione?

The canonical SMILES for (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione 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(Br)cc3)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione?

The InChIKey is OTCHLWCNBYXVLB-KLBBMQGUSA-N. The full InChI is InChI=1S/C40H66BrN3O10/c1-22-19-39(6,49)36(54-38-33(46)30(43(8)9)16-23(2)51-38)24(3)34(53-32-20-40(7,50-11)35(47)26(5)52-32)25(4)37(48)42-29(18-31(45)44(10)21-22)17-27-12-14-28(41)15-13-27/h12-15,22-26,29-30,32-36,38,46-47,49H,16-21H2,1-11H3,(H,42,48)/t22-,23-,24+,25-,26+,29-,30+,32+,33-,34+,35+,36-,38+,39-,40-/m1/s1.

What are the key properties of (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione?

(4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione has a molecular weight of 828.88 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione is sourced from PubChem (CID 153311364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).