[(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate

C44H68ClN3O12 — CID 23232597

About [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate

[(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate (PubChem CID 23232597) has the molecular formula C44H68ClN3O12 and a molecular weight of 866.49 g/mol. Its IUPAC name is [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate
• PubChem CID: 23232597
• Molecular Formula: C44H68ClN3O12
• Molecular Weight: 866.49 g/mol
• Exact Mass: 865.45
• IUPAC Name: [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](OC(=O)N2CCOC2)[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/C44H68ClN3O12/c1-12-33-44(9)37(48(42(53)60-44)19-18-30-14-16-31(45)17-15-30)27(5)34(49)25(3)23-43(8,54-11)38(59-40-35(50)32(46(10)13-2)22-26(4)56-40)28(6)36(29(7)39(51)57-33)58-41(52)47-20-21-55-24-47/h14-17,25-29,32-33,35-38,40,50H,12-13,18-24H2,1-11H3/t25-,26-,27-,28+,29-,32+,33+,35-,36-,37-,38-,40+,43+,44-/m1/s1
• InChIKey: DJXYRQKHNJSUJG-MJTUBWSMSA-N
• XLogP: 5.70
• TPSA: 162.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-(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] 1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate (CID 23232597) is [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate is CC[C@@H]1OC(=O)[C@H](C)[C@H](OC(=O)N2CCOC2)[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,6R,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] 1,3-oxazolidine-3-carboxylate?

The InChIKey is DJXYRQKHNJSUJG-MJTUBWSMSA-N. The full InChI is InChI=1S/C44H68ClN3O12/c1-12-33-44(9)37(48(42(53)60-44)19-18-30-14-16-31(45)17-15-30)27(5)34(49)25(3)23-43(8,54-11)38(59-40-35(50)32(46(10)13-2)22-26(4)56-40)28(6)36(29(7)39(51)57-33)58-41(52)47-20-21-55-24-47/h14-17,25-29,32-33,35-38,40,50H,12-13,18-24H2,1-11H3/t25-,26-,27-,28+,29-,32+,33+,35-,36-,37-,38-,40+,43+,44-/m1/s1.

What are the key properties of [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate?

[(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate has a molecular weight of 866.49 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5R,6R,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] 1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23232597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).