1-[(2S,3R,4S,6R)-3-[5-chloro-2-(trifluoromethyl)phenoxy]-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

C44H65ClF3N3O10 — CID 166519807

About 1-[(2S,3R,4S,6R)-3-[5-chloro-2-(trifluoromethyl)phenoxy]-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-[5-chloro-2-(trifluoromethyl)phenoxy]-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 166519807) has the molecular formula C44H65ClF3N3O10 and a molecular weight of 888.46 g/mol. Its IUPAC name is 1-[(2S,3R,4S,6R)-3-[5-chloro-2-(trifluoromethyl)phenoxy]-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-[5-chloro-2-(trifluoromethyl)phenoxy]-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: 166519807
• Molecular Formula: C44H65ClF3N3O10
• Molecular Weight: 888.46 g/mol
• Exact Mass: 887.43
• IUPAC Name: 1-[(2S,3R,4S,6R)-3-[5-chloro-2-(trifluoromethyl)phenoxy]-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(Cl)ccc2C(F)(F)F)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C44H65ClF3N3O10/c1-12-34-43(8,57)37(53)28(6)49(9)23-24(2)22-42(7,56)38(26(4)35(52)27(5)39(54)60-34)61-40-36(59-33-21-29(45)18-19-31(33)44(46,47)48)32(20-25(3)58-40)51(11)41(55)50(10)30-16-14-13-15-17-30/h13-19,21,24-28,32,34-38,40,52-53,56-57H,12,20,22-23H2,1-11H3/t24-,25-,26+,27-,28-,32+,34-,35+,36-,37-,38-,40+,42-,43-/m1/s1
• InChIKey: NNHSADLWCVZVGF-IOMLATNZSA-N
• XLogP: 6.36
• TPSA: 161.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.46
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,6R)-3-[5-chloro-2-(trifluoromethyl)phenoxy]-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-[5-chloro-2-(trifluoromethyl)phenoxy]-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 166519807) is 1-[(2S,3R,4S,6R)-3-[5-chloro-2-(trifluoromethyl)phenoxy]-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-[5-chloro-2-(trifluoromethyl)phenoxy]-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-[5-chloro-2-(trifluoromethyl)phenoxy]-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(Cl)ccc2C(F)(F)F)[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-[5-chloro-2-(trifluoromethyl)phenoxy]-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 NNHSADLWCVZVGF-IOMLATNZSA-N. The full InChI is InChI=1S/C44H65ClF3N3O10/c1-12-34-43(8,57)37(53)28(6)49(9)23-24(2)22-42(7,56)38(26(4)35(52)27(5)39(54)60-34)61-40-36(59-33-21-29(45)18-19-31(33)44(46,47)48)32(20-25(3)58-40)51(11)41(55)50(10)30-16-14-13-15-17-30/h13-19,21,24-28,32,34-38,40,52-53,56-57H,12,20,22-23H2,1-11H3/t24-,25-,26+,27-,28-,32+,34-,35+,36-,37-,38-,40+,42-,43-/m1/s1.

What are the key properties of 1-[(2S,3R,4S,6R)-3-[5-chloro-2-(trifluoromethyl)phenoxy]-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-[5-chloro-2-(trifluoromethyl)phenoxy]-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 888.46 g/mol, XLogP of 6.36, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4S,6R)-3-[5-chloro-2-(trifluoromethyl)phenoxy]-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 166519807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).