[(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate

C46H69Cl2N3O13 — CID 23232050

About [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate

[(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 23232050) has the molecular formula C46H69Cl2N3O13 and a molecular weight of 942.97 g/mol. Its IUPAC name is [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate
• PubChem CID: 23232050
• Molecular Formula: C46H69Cl2N3O13
• Molecular Weight: 942.97 g/mol
• Exact Mass: 941.42
• IUPAC Name: [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-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]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C46H69Cl2N3O13/c1-14-34-46(11)38(50(42(55)64-46)18-17-30-15-16-31(47)32(48)20-30)27(7)35(52)24(4)21-45(10,58-13)39(63-41-36(53)33(19-26(6)60-41)49(12)23(2)3)28(8)37(29(9)40(54)61-34)62-44(57)51-25(5)22-59-43(51)56/h15-16,20,23-29,33-34,36-39,41,53H,14,17-19,21-22H2,1-13H3/t24-,25+,26-,27-,28+,29-,33+,34+,36-,37-,38-,39-,41+,45+,46-/m1/s1
• InChIKey: NMMJQRFUTXRKRS-SOIZWTSQSA-N
• XLogP: 7.30
• TPSA: 179.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.97
LogP ≤ 5	7.30
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,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate (CID 23232050) is [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-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]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C.

What is the InChIKey of [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate?

The InChIKey is NMMJQRFUTXRKRS-SOIZWTSQSA-N. The full InChI is InChI=1S/C46H69Cl2N3O13/c1-14-34-46(11)38(50(42(55)64-46)18-17-30-15-16-31(47)32(48)20-30)27(7)35(52)24(4)21-45(10,58-13)39(63-41-36(53)33(19-26(6)60-41)49(12)23(2)3)28(8)37(29(9)40(54)61-34)62-44(57)51-25(5)22-59-43(51)56/h15-16,20,23-29,33-34,36-39,41,53H,14,17-19,21-22H2,1-13H3/t24-,25+,26-,27-,28+,29-,33+,34+,36-,37-,38-,39-,41+,45+,46-/m1/s1.

What are the key properties of [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate?

[(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 942.97 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-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] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23232050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).