(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C36H61BrFN3O9 — CID 71488020

About (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71488020) has the molecular formula C36H61BrFN3O9 and a molecular weight of 778.80 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 71488020
• Molecular Formula: C36H61BrFN3O9
• Molecular Weight: 778.80 g/mol
• Exact Mass: 777.36
• IUPAC Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)C(C)[C@@](O)(CNc2ccc(Br)cc2F)[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[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H61BrFN3O9/c1-11-28-35(8,46)30(43)23(6)39-17-19(2)16-34(7,45)31(50-33-29(42)27(41(9)10)14-20(3)48-33)21(4)36(47,22(5)32(44)49-28)18-40-26-13-12-24(37)15-25(26)38/h12-13,15,19-23,27-31,33,39-40,42-43,45-47H,11,14,16-18H2,1-10H3/t19-,20-,21-,22?,23-,27+,28-,29-,30-,31-,33+,34+,35-,36-/m1/s1
• InChIKey: AVYABMPDYFZZSB-ZEBIEAPTSA-N
• XLogP: 3.02
• TPSA: 173.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.80
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 71488020) is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)[C@@](O)(CNc2ccc(Br)cc2F)[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[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is AVYABMPDYFZZSB-ZEBIEAPTSA-N. The full InChI is InChI=1S/C36H61BrFN3O9/c1-11-28-35(8,46)30(43)23(6)39-17-19(2)16-34(7,45)31(50-33-29(42)27(41(9)10)14-20(3)48-33)21(4)36(47,22(5)32(44)49-28)18-40-26-13-12-24(37)15-25(26)38/h12-13,15,19-23,27-31,33,39-40,42-43,45-47H,11,14,16-18H2,1-10H3/t19-,20-,21-,22?,23-,27+,28-,29-,30-,31-,33+,34+,35-,36-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 778.80 g/mol, XLogP of 3.02, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71488020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).