1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea

C46H79ClN4O13 — CID 59780236

About 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea

1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea (PubChem CID 59780236) has the molecular formula C46H79ClN4O13 and a molecular weight of 931.61 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea
• PubChem CID: 59780236
• Molecular Formula: C46H79ClN4O13
• Molecular Weight: 931.61 g/mol
• Exact Mass: 930.53
• IUPAC Name: 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc(Cl)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H79ClN4O13/c1-14-34-46(10,58)38(53)29(6)51(20-19-48-43(56)49-32-17-15-31(47)16-18-32)24-25(2)22-44(8,57)40(64-42-36(52)33(50(11)12)21-26(3)60-42)27(4)37(28(5)41(55)62-34)63-35-23-45(9,59-13)39(54)30(7)61-35/h15-18,25-30,33-40,42,52-54,57-58H,14,19-24H2,1-13H3,(H2,48,49,56)/t25-,26-,27-,28-,29-,30+,33+,34-,35-,36-,37-,38-,39+,40+,42+,44-,45-,46-/m1/s1
• InChIKey: QMSSKLXDGIZNBX-ZCBWXDPLSA-N
• XLogP: 3.75
• TPSA: 221.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea (CID 59780236) is 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea is CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc(Cl)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea?

The InChIKey is QMSSKLXDGIZNBX-ZCBWXDPLSA-N. The full InChI is InChI=1S/C46H79ClN4O13/c1-14-34-46(10,58)38(53)29(6)51(20-19-48-43(56)49-32-17-15-31(47)16-18-32)24-25(2)22-44(8,57)40(64-42-36(52)33(50(11)12)21-26(3)60-42)27(4)37(28(5)41(55)62-34)63-35-23-45(9,59-13)39(54)30(7)61-35/h15-18,25-30,33-40,42,52-54,57-58H,14,19-24H2,1-13H3,(H2,48,49,56)/t25-,26-,27-,28-,29-,30+,33+,34-,35-,36-,37-,38-,39+,40+,42+,44-,45-,46-/m1/s1.

What are the key properties of 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea?

1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea has a molecular weight of 931.61 g/mol, XLogP of 3.75, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[2-[(2R,3S,4R,5R,8R,10R,11S,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea is sourced from PubChem (CID 59780236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).