[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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

C55H90ClN3O15 — CID 123561319

About [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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 123561319) has the molecular formula C55H90ClN3O15 and a molecular weight of 1068.78 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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: 123561319
• Molecular Formula: C55H90ClN3O15
• Molecular Weight: 1068.78 g/mol
• Exact Mass: 1067.61
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCN(CC)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C55H90ClN3O15/c1-18-42-55(13)48(73-52(62)74-55)34(6)44(57-66-31-39-24-21-22-25-40(39)56)32(4)29-53(11,63-16)47(72-51-46(69-38(10)60)41(58(14)15)28-33(5)67-51)35(7)45(36(8)50(61)70-42)71-43-30-54(12,64-17)49(37(9)68-43)65-27-23-26-59(19-2)20-3/h21-22,24-25,32-37,41-43,45-49,51H,18-20,23,26-31H2,1-17H3/b57-44-/t32-,33-,34+,35+,36-,37+,41+,42-,43+,45+,46-,47-,48-,49+,51+,53-,54-,55-/m1/s1
• InChIKey: JIGRJZMOKYCFRT-SPJFRXRESA-N
• XLogP: 8.61
• TPSA: 180.81 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.78
LogP ≤ 5	8.61
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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 123561319) is [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCN(CC)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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 JIGRJZMOKYCFRT-SPJFRXRESA-N. The full InChI is InChI=1S/C55H90ClN3O15/c1-18-42-55(13)48(73-52(62)74-55)34(6)44(57-66-31-39-24-21-22-25-40(39)56)32(4)29-53(11,63-16)47(72-51-46(69-38(10)60)41(58(14)15)28-33(5)67-51)35(7)45(36(8)50(61)70-42)71-43-30-54(12,64-17)49(37(9)68-43)65-27-23-26-59(19-2)20-3/h21-22,24-25,32-37,41-43,45-49,51H,18-20,23,26-31H2,1-17H3/b57-44-/t32-,33-,34+,35+,36-,37+,41+,42-,43+,45+,46-,47-,48-,49+,51+,53-,54-,55-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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 1068.78 g/mol, XLogP of 8.61, 19 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-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-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 123561319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).