1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea

C38H64FN3O10 — CID 166519952

About 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea

1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea (PubChem CID 166519952) has the molecular formula C38H64FN3O10 and a molecular weight of 741.94 g/mol. Its IUPAC name is 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea.

Molecular Properties

• Compound Name: 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea
• PubChem CID: 166519952
• Molecular Formula: C38H64FN3O10
• Molecular Weight: 741.94 g/mol
• Exact Mass: 741.46
• IUPAC Name: 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N(C)C)[C@H]2Oc2ccc(F)cc2C)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C38H64FN3O10/c1-13-29-38(9,48)32(44)25(7)40-19-20(2)18-37(8,47)33(23(5)30(43)24(6)34(45)51-29)52-35-31(50-28-15-14-26(39)16-21(28)3)27(17-22(4)49-35)42(12)36(46)41(10)11/h14-16,20,22-25,27,29-33,35,40,43-44,47-48H,13,17-19H2,1-12H3/t20-,22-,23+,24-,25-,27+,29-,30+,31-,32-,33-,35+,37-,38-/m1/s1
• InChIKey: WNHMCOBHCJIPLI-JWDBIFSESA-N
• XLogP: 3.22
• TPSA: 170.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.94
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea?

The IUPAC name of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea (CID 166519952) is 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea.

What is the SMILES notation for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea?

The canonical SMILES for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N(C)C)[C@H]2Oc2ccc(F)cc2C)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea?

The InChIKey is WNHMCOBHCJIPLI-JWDBIFSESA-N. The full InChI is InChI=1S/C38H64FN3O10/c1-13-29-38(9,48)32(44)25(7)40-19-20(2)18-37(8,47)33(23(5)30(43)24(6)34(45)51-29)52-35-31(50-28-15-14-26(39)16-21(28)3)27(17-22(4)49-35)42(12)36(46)41(10)11/h14-16,20,22-25,27,29-33,35,40,43-44,47-48H,13,17-19H2,1-12H3/t20-,22-,23+,24-,25-,27+,29-,30+,31-,32-,33-,35+,37-,38-/m1/s1.

What are the key properties of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea?

1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea has a molecular weight of 741.94 g/mol, XLogP of 3.22, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3,3-trimethylurea is sourced from PubChem (CID 166519952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).