[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C53H85ClIN3O15 — CID 87083444

About [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 87083444) has the molecular formula C53H85ClIN3O15 and a molecular weight of 1166.63 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 87083444
• Molecular Formula: C53H85ClIN3O15
• Molecular Weight: 1166.63 g/mol
• Exact Mass: 1165.47
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CCN(CC)CCCO[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc3ccccc3Cl)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](I)OC(=O)[C@@H]2C)C[C@@]1(C)OC
• InChI: InChI=1S/C53H85ClIN3O15/c1-17-58(18-2)24-21-25-64-46-35(8)67-40(28-52(46,11)63-16)69-42-33(6)44(70-48-43(68-36(9)59)39(57(13)14)26-31(4)66-48)51(10,62-15)27-30(3)41(56-65-29-37-22-19-20-23-38(37)54)32(5)45-53(12,73-50(61)71-45)49(55)72-47(60)34(42)7/h19-20,22-23,30-35,39-40,42-46,48-49H,17-18,21,24-29H2,1-16H3/b56-41+/t30-,31-,32+,33+,34-,35+,39+,40+,42+,43-,44-,45-,46+,48+,49+,51-,52-,53+/m1/s1
• InChIKey: LPRNAGLRSUZCRG-SCNGUATBSA-N
• XLogP: 8.59
• TPSA: 180.81 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.63
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 87083444) is [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CCN(CC)CCCO[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc3ccccc3Cl)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](I)OC(=O)[C@@H]2C)C[C@@]1(C)OC.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is LPRNAGLRSUZCRG-SCNGUATBSA-N. The full InChI is InChI=1S/C53H85ClIN3O15/c1-17-58(18-2)24-21-25-64-46-35(8)67-40(28-52(46,11)63-16)69-42-33(6)44(70-48-43(68-36(9)59)39(57(13)14)26-31(4)66-48)51(10,62-15)27-30(3)41(56-65-29-37-22-19-20-23-38(37)54)32(5)45-53(12,73-50(61)71-45)49(55)72-47(60)34(42)7/h19-20,22-23,30-35,39-40,42-46,48-49H,17-18,21,24-29H2,1-16H3/b56-41+/t30-,31-,32+,33+,34-,35+,39+,40+,42+,43-,44-,45-,46+,48+,49+,51-,52-,53+/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 1166.63 g/mol, XLogP of 8.59, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 87083444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).