2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C43H74N2O14 — CID 171042913

About 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 171042913) has the molecular formula C43H74N2O14 and a molecular weight of 846.08 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 171042913
• Molecular Formula: C43H74N2O14
• Molecular Weight: 846.08 g/mol
• Exact Mass: 845.53
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: [2H]C([2H])([2H])N(C)[C@H]1CCC(O[C@H]2/C=C\C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@H](N(C)C)[C@H]3O)[C@@H](CC=O)C[C@H]2C)O[C@@H]1C
• InChI: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12-,16-14-/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34?,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1/i7D3
• InChIKey: ACTOXUHEUCPTEW-CFXBGICUSA-N
• XLogP: 2.33
• TPSA: 195.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.08
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 171042913) is 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is [2H]C([2H])([2H])N(C)[C@H]1CCC(O[C@H]2/C=C\C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@H](N(C)C)[C@H]3O)[C@@H](CC=O)C[C@H]2C)O[C@@H]1C.

What is the InChIKey of 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is ACTOXUHEUCPTEW-CFXBGICUSA-N. The full InChI is InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12-,16-14-/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34?,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1/i7D3.

What are the key properties of 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 846.08 g/mol, XLogP of 2.33, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 171042913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).