1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea

C44H67F2N3O11 — CID 166519779

About 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea

1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea (PubChem CID 166519779) has the molecular formula C44H67F2N3O11 and a molecular weight of 852.03 g/mol. Its IUPAC name is 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea
• PubChem CID: 166519779
• Molecular Formula: C44H67F2N3O11
• Molecular Weight: 852.03 g/mol
• Exact Mass: 851.47
• IUPAC Name: 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea
• 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)c3ccccc3)[C@H]2Oc2cc(F)c(OC)c(F)c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C44H67F2N3O11/c1-13-34-44(8,55)38(51)28(6)47(9)23-24(2)22-43(7,54)39(26(4)35(50)27(5)40(52)59-34)60-41-37(58-30-20-31(45)36(56-12)32(46)21-30)33(19-25(3)57-41)49(11)42(53)48(10)29-17-15-14-16-18-29/h14-18,20-21,24-28,33-35,37-39,41,50-51,54-55H,13,19,22-23H2,1-12H3/t24-,25-,26+,27-,28-,33+,34-,35+,37-,38-,39-,41+,43-,44-/m1/s1
• InChIKey: LXOTXTMHOAILTK-NREYVXLJSA-N
• XLogP: 4.98
• TPSA: 170.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.03
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea (CID 166519779) is 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea.

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

The canonical SMILES for 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea 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)c3ccccc3)[C@H]2Oc2cc(F)c(OC)c(F)c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

The InChIKey is LXOTXTMHOAILTK-NREYVXLJSA-N. The full InChI is InChI=1S/C44H67F2N3O11/c1-13-34-44(8,55)38(51)28(6)47(9)23-24(2)22-43(7,54)39(26(4)35(50)27(5)40(52)59-34)60-41-37(58-30-20-31(45)36(56-12)32(46)21-30)33(19-25(3)57-41)49(11)42(53)48(10)29-17-15-14-16-18-29/h14-18,20-21,24-28,33-35,37-39,41,50-51,54-55H,13,19,22-23H2,1-12H3/t24-,25-,26+,27-,28-,33+,34-,35+,37-,38-,39-,41+,43-,44-/m1/s1.

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

1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea has a molecular weight of 852.03 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea is sourced from PubChem (CID 166519779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).