N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C43H62ClFN2O10 — CID 22953439

About N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 22953439) has the molecular formula C43H62ClFN2O10 and a molecular weight of 821.42 g/mol. Its IUPAC name is N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 22953439
• Molecular Formula: C43H62ClFN2O10
• Molecular Weight: 821.42 g/mol
• Exact Mass: 820.41
• IUPAC Name: N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@]2(C)CC(C)/C(=N\C(C)=O)C(C)C(OC/C(=C/C=C/c3ccc(F)c(Cl)c3)CO2)[C@]1(C)O
• InChI: InChI=1S/C43H62ClFN2O10/c1-12-34-43(9,52)39-25(4)35(46-28(7)48)23(2)20-42(8,54-22-30(21-53-39)15-13-14-29-16-17-32(45)31(44)19-29)38(26(5)36(49)27(6)40(51)56-34)57-41-37(50)33(47(10)11)18-24(3)55-41/h13-17,19,23-27,33-34,37-39,41,50,52H,12,18,20-22H2,1-11H3/b14-13+,30-15-,46-35+/t23?,24-,25?,26+,27-,33+,34+,37?,38?,39?,41+,42-,43-/m1/s1
• InChIKey: ZTHUUSDVFFZCHJ-XKAUSYEYSA-N
• XLogP: 5.98
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.42
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 22953439) is N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@]2(C)CC(C)/C(=N\C(C)=O)C(C)C(OC/C(=C/C=C/c3ccc(F)c(Cl)c3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is ZTHUUSDVFFZCHJ-XKAUSYEYSA-N. The full InChI is InChI=1S/C43H62ClFN2O10/c1-12-34-43(9,52)39-25(4)35(46-28(7)48)23(2)20-42(8,54-22-30(21-53-39)15-13-14-29-16-17-32(45)31(44)19-29)38(26(5)36(49)27(6)40(51)56-34)57-41-37(50)33(47(10)11)18-24(3)55-41/h13-17,19,23-27,33-34,37-39,41,50,52H,12,18,20-22H2,1-11H3/b14-13+,30-15-,46-35+/t23?,24-,25?,26+,27-,33+,34+,37?,38?,39?,41+,42-,43-/m1/s1.

What are the key properties of N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 821.42 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6R,8R,10R,13Z)-13-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enylidene]-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 22953439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).