[4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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

C48H72N2O12 — CID 162354913

About [4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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 162354913) has the molecular formula C48H72N2O12 and a molecular weight of 869.11 g/mol. Its IUPAC name is [4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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: 162354913
• Molecular Formula: C48H72N2O12
• Molecular Weight: 869.11 g/mol
• Exact Mass: 868.51
• IUPAC Name: [4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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: CO[C@](C)(C[C@@H](C)CNC[C@@H](CO)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1)[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/C48H72N2O12/c1-30(25-49-26-36(27-51)40(38-29-56-46(5,6)60-38)55-28-34-19-15-13-16-20-34)24-48(9,54-12)42(32(3)39-33(4)43(52)62-47(7,8)61-39)59-45-41(37(50(10)11)23-31(2)57-45)58-44(53)35-21-17-14-18-22-35/h13-22,30-32,36-38,40-42,45,49,51H,23-29H2,1-12H3/t30-,31?,32+,36+,37?,38+,40+,41?,42-,45?,48-/m1/s1
• InChIKey: ATZFQUJBMVVVSL-NBYSNOSUSA-N
• XLogP: 6.25
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.11
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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 162354913) is [4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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 CO[C@](C)(C[C@@H](C)CNC[C@@H](CO)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1)[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,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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 ATZFQUJBMVVVSL-NBYSNOSUSA-N. The full InChI is InChI=1S/C48H72N2O12/c1-30(25-49-26-36(27-51)40(38-29-56-46(5,6)60-38)55-28-34-19-15-13-16-20-34)24-48(9,54-12)42(32(3)39-33(4)43(52)62-47(7,8)61-39)59-45-41(37(50(10)11)23-31(2)57-45)58-44(53)35-21-17-14-18-22-35/h13-22,30-32,36-38,40-42,45,49,51H,23-29H2,1-12H3/t30-,31?,32+,36+,37?,38+,40+,41?,42-,45?,48-/m1/s1.

What are the key properties of [4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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 869.11 g/mol, XLogP of 6.25, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-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 162354913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).