[(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate

C44H66N2O12 — CID 162354903

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate (PubChem CID 162354903) has the molecular formula C44H66N2O12 and a molecular weight of 815.01 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-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: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
• PubChem CID: 162354903
• Molecular Formula: C44H66N2O12
• Molecular Weight: 815.01 g/mol
• Exact Mass: 814.46
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-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)CN[C@@H](CO)[C@H](OCc1ccccc1)[C@@H](O)CO)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C44H66N2O12/c1-27(23-45-33(24-47)37(35(49)25-48)53-26-31-17-13-11-14-18-31)22-44(7,52-10)39(29(3)36-30(4)40(50)58-43(5,6)57-36)56-42-38(34(46(8)9)21-28(2)54-42)55-41(51)32-19-15-12-16-20-32/h11-20,27-29,33-35,37-39,42,45,47-49H,21-26H2,1-10H3/t27-,28-,29+,33+,34+,35+,37+,38-,39-,42+,44-/m1/s1
• InChIKey: LAAGWOACZSQRTP-VTQTWQRSSA-N
• XLogP: 4.20
• TPSA: 174.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.01
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate (CID 162354903) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-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)CN[C@@H](CO)[C@H](OCc1ccccc1)[C@@H](O)CO)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

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

The InChIKey is LAAGWOACZSQRTP-VTQTWQRSSA-N. The full InChI is InChI=1S/C44H66N2O12/c1-27(23-45-33(24-47)37(35(49)25-48)53-26-31-17-13-11-14-18-31)22-44(7,52-10)39(29(3)36-30(4)40(50)58-43(5,6)57-36)56-42-38(34(46(8)9)21-28(2)54-42)55-41(51)32-19-15-12-16-20-32/h11-20,27-29,33-35,37-39,42,45,47-49H,21-26H2,1-10H3/t27-,28-,29+,33+,34+,35+,37+,38-,39-,42+,44-/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-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 815.01 g/mol, XLogP of 4.20, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-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 162354903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).