[(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate

C48H74ClN3O13 — CID 23328431

About [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate

[(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 23328431) has the molecular formula C48H74ClN3O13 and a molecular weight of 936.58 g/mol. Its IUPAC name is [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate
• PubChem CID: 23328431
• Molecular Formula: C48H74ClN3O13
• Molecular Weight: 936.58 g/mol
• Exact Mass: 935.49
• IUPAC Name: [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2CC(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
• InChI: InChI=1S/C48H74ClN3O13/c1-14-36-48(11)40(51(44(56)65-48)21-20-32-16-18-33(49)19-17-32)29(7)37(53)27(5)24-47(10,59-13)41(64-43-38(54)35(50(12)15-2)23-28(6)61-43)30(8)39(31(9)42(55)62-36)63-46(58)52-34(22-26(3)4)25-60-45(52)57/h16-19,26-31,34-36,38-41,43,54H,14-15,20-25H2,1-13H3/t27-,28-,29-,30+,31-,34-,35+,36+,38-,39+,40-,41-,43+,47+,48-/m1/s1
• InChIKey: WQEJKYYDRLIMQQ-SHLDLKIRSA-N
• XLogP: 7.28
• TPSA: 179.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.58
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate (CID 23328431) is [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2CC(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C.

What is the InChIKey of [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate?

The InChIKey is WQEJKYYDRLIMQQ-SHLDLKIRSA-N. The full InChI is InChI=1S/C48H74ClN3O13/c1-14-36-48(11)40(51(44(56)65-48)21-20-32-16-18-33(49)19-17-32)29(7)37(53)27(5)24-47(10,59-13)41(64-43-38(54)35(50(12)15-2)23-28(6)61-43)30(8)39(31(9)42(55)62-36)63-46(58)52-34(22-26(3)4)25-60-45(52)57/h16-19,26-31,34-36,38-41,43,54H,14-15,20-25H2,1-13H3/t27-,28-,29-,30+,31-,34-,35+,36+,38-,39+,40-,41-,43+,47+,48-/m1/s1.

What are the key properties of [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate?

[(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 936.58 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23328431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).