[(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C40H58ClN3O12 — CID 11549592

About [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 11549592) has the molecular formula C40H58ClN3O12 and a molecular weight of 808.37 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 11549592
• Molecular Formula: C40H58ClN3O12
• Molecular Weight: 808.37 g/mol
• Exact Mass: 807.37
• IUPAC Name: [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2C[C@@H](OC3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)C3NC(=O)OC31C)OC/C(=N/Oc1ccc(Cl)cc1)CO2
• InChI: InChI=1S/C40H58ClN3O12/c1-11-31-40(8)35(42-38(48)55-40)24(5)33(46)21(2)18-39(7)32(54-37-34(52-25(6)45)29(44(9)10)16-22(3)51-37)17-30(23(4)36(47)53-31)49-19-27(20-50-39)43-56-28-14-12-26(41)13-15-28/h12-15,21-24,29-32,34-35,37H,11,16-20H2,1-10H3,(H,42,48)/b43-27+/t21-,22-,23-,24+,29+,30-,31-,32-,34-,35?,37?,39+,40?/m1/s1
• InChIKey: PODMWKODKTUNQX-QYYDAKFJSA-N
• XLogP: 5.09
• TPSA: 169.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.37
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 11549592) is [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@H]2C[C@@H](OC3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)C3NC(=O)OC31C)OC/C(=N/Oc1ccc(Cl)cc1)CO2.

What is the InChIKey of [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is PODMWKODKTUNQX-QYYDAKFJSA-N. The full InChI is InChI=1S/C40H58ClN3O12/c1-11-31-40(8)35(42-38(48)55-40)24(5)33(46)21(2)18-39(7)32(54-37-34(52-25(6)45)29(44(9)10)16-22(3)51-37)17-30(23(4)36(47)53-31)49-19-27(20-50-39)43-56-28-14-12-26(41)13-15-28/h12-15,21-24,29-32,34-35,37H,11,16-20H2,1-10H3,(H,42,48)/b43-27+/t21-,22-,23-,24+,29+,30-,31-,32-,34-,35?,37?,39+,40?/m1/s1.

What are the key properties of [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 808.37 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[[(1R,2R,5R,11R,13R,15S,18E,22R)-18-(4-chlorophenoxy)imino-5-ethyl-2,6,11,13,15-pentamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11549592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).