(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[[(4-chlorophenyl)methylamino]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

C37H64ClN3O9 — CID 71488182

About (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[[(4-chlorophenyl)methylamino]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-chlorophenyl)methylamino]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 71488182) has the molecular formula C37H64ClN3O9 and a molecular weight of 730.38 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[[(4-chlorophenyl)methylamino]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-chlorophenyl)methylamino]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: 71488182
• Molecular Formula: C37H64ClN3O9
• Molecular Weight: 730.38 g/mol
• Exact Mass: 729.43
• IUPAC Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[[(4-chlorophenyl)methylamino]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)(CNCc2ccc(Cl)cc2)[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/C37H64ClN3O9/c1-11-29-36(8,46)31(43)25(6)40-18-21(2)17-35(7,45)32(50-34-30(42)28(41(9)10)16-22(3)48-34)23(4)37(47,24(5)33(44)49-29)20-39-19-26-12-14-27(38)15-13-26/h12-15,21-25,28-32,34,39-40,42-43,45-47H,11,16-20H2,1-10H3/t21-,22-,23-,24?,25-,28+,29-,30-,31-,32-,34+,35+,36-,37-/m1/s1
• InChIKey: LNZWEYDBDPYPNX-BMLOCPQFSA-N
• XLogP: 2.45
• TPSA: 173.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.38
LogP ≤ 5	2.45
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-chlorophenyl)methylamino]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-chlorophenyl)methylamino]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 71488182) is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[[(4-chlorophenyl)methylamino]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-chlorophenyl)methylamino]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-chlorophenyl)methylamino]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)(CNCc2ccc(Cl)cc2)[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-chlorophenyl)methylamino]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 LNZWEYDBDPYPNX-BMLOCPQFSA-N. The full InChI is InChI=1S/C37H64ClN3O9/c1-11-29-36(8,46)31(43)25(6)40-18-21(2)17-35(7,45)32(50-34-30(42)28(41(9)10)16-22(3)48-34)23(4)37(47,24(5)33(44)49-29)20-39-19-26-12-14-27(38)15-13-26/h12-15,21-25,28-32,34,39-40,42-43,45-47H,11,16-20H2,1-10H3/t21-,22-,23-,24?,25-,28+,29-,30-,31-,32-,34+,35+,36-,37-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[[(4-chlorophenyl)methylamino]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-chlorophenyl)methylamino]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 730.38 g/mol, XLogP of 2.45, 8 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-chlorophenyl)methylamino]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 71488182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).