[4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate

C46H68N2O10 — CID 166757787

About [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate

[4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate (PubChem CID 166757787) has the molecular formula C46H68N2O10 and a molecular weight of 809.05 g/mol. Its IUPAC name is [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
• PubChem CID: 166757787
• Molecular Formula: C46H68N2O10
• Molecular Weight: 809.05 g/mol
• Exact Mass: 808.49
• IUPAC Name: [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
• SMILES: C=CC[C@@H](OCc1ccccc1)[C@H](CO)N(C)C[C@H](C)CC(C)(OC)[C@H](OC1OC(C)CC(N(C)C)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C46H68N2O10/c1-13-20-38(53-29-34-21-16-14-17-22-34)37(28-49)48(11)27-30(2)26-46(8,52-12)41(32(4)39-33(5)42(50)58-45(6,7)57-39)56-44-40(36(47(9)10)25-31(3)54-44)55-43(51)35-23-18-15-19-24-35/h13-19,21-24,30-32,36-38,40-41,44,49H,1,20,25-29H2,2-12H3/t30-,31?,32+,36?,37+,38-,40?,41-,44?,46?/m1/s1
• InChIKey: SBQMYMYVVGYKAQ-OXZVRVPSSA-N
• XLogP: 6.77
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.05
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?

The IUPAC name of [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate (CID 166757787) is [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate is C=CC[C@@H](OCc1ccccc1)[C@H](CO)N(C)C[C@H](C)CC(C)(OC)[C@H](OC1OC(C)CC(N(C)C)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?

The InChIKey is SBQMYMYVVGYKAQ-OXZVRVPSSA-N. The full InChI is InChI=1S/C46H68N2O10/c1-13-20-38(53-29-34-21-16-14-17-22-34)37(28-49)48(11)27-30(2)26-46(8,52-12)41(32(4)39-33(5)42(50)58-45(6,7)57-39)56-44-40(36(47(9)10)25-31(3)54-44)55-43(51)35-23-18-15-19-24-35/h13-19,21-24,30-32,36-38,40-41,44,49H,1,20,25-29H2,2-12H3/t30-,31?,32+,36?,37+,38-,40?,41-,44?,46?/m1/s1.

What are the key properties of [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?

[4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate has a molecular weight of 809.05 g/mol, XLogP of 6.77, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 166757787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).