1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea

C43H63ClF3N3O10 — CID 166520028

About 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea

1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea (PubChem CID 166520028) has the molecular formula C43H63ClF3N3O10 and a molecular weight of 874.43 g/mol. Its IUPAC name is 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea
• PubChem CID: 166520028
• Molecular Formula: C43H63ClF3N3O10
• Molecular Weight: 874.43 g/mol
• Exact Mass: 873.42
• IUPAC Name: 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-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]2Oc2ccc(C(F)(F)F)c(Cl)c2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C43H63ClF3N3O10/c1-11-33-42(8,56)36(52)27(6)48-22-23(2)21-41(7,55)37(25(4)34(51)26(5)38(53)59-33)60-39-35(58-29-17-18-30(31(44)20-29)43(45,46)47)32(19-24(3)57-39)50(10)40(54)49(9)28-15-13-12-14-16-28/h12-18,20,23-27,32-37,39,48,51-52,55-56H,11,19,21-22H2,1-10H3/t23-,24-,25+,26-,27-,32+,33-,34+,35-,36-,37-,39+,41-,42-/m1/s1
• InChIKey: HPHZCBWKIOVBHS-MQSZRAODSA-N
• XLogP: 6.02
• TPSA: 170.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.43
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

The IUPAC name of 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea (CID 166520028) is 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea.

What is the SMILES notation for 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

The canonical SMILES for 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-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]2Oc2ccc(C(F)(F)F)c(Cl)c2)[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)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

The InChIKey is HPHZCBWKIOVBHS-MQSZRAODSA-N. The full InChI is InChI=1S/C43H63ClF3N3O10/c1-11-33-42(8,56)36(52)27(6)48-22-23(2)21-41(7,55)37(25(4)34(51)26(5)38(53)59-33)60-39-35(58-29-17-18-30(31(44)20-29)43(45,46)47)32(19-24(3)57-39)50(10)40(54)49(9)28-15-13-12-14-16-28/h12-18,20,23-27,32-37,39,48,51-52,55-56H,11,19,21-22H2,1-10H3/t23-,24-,25+,26-,27-,32+,33-,34+,35-,36-,37-,39+,41-,42-/m1/s1.

What are the key properties of 1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

1-[(2S,3R,4S,6R)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea has a molecular weight of 874.43 g/mol, XLogP of 6.02, 7 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)-3-[3-chloro-4-(trifluoromethyl)phenoxy]-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]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea is sourced from PubChem (CID 166520028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).