[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate

C35H64N2O10 — CID 11273896

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 11273896) has the molecular formula C35H64N2O10 and a molecular weight of 672.90 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 11273896
• Molecular Formula: C35H64N2O10
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.46
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)NC[C@H](C)[C@H](OCC(C)CO2)[C@]1(C)O
• InChI: InChI=1S/C35H64N2O10/c1-13-27-35(10,41)30-20(3)16-36-21(4)15-34(9,43-18-19(2)17-42-30)31(23(6)28(39)24(7)32(40)46-27)47-33-29(45-25(8)38)26(37(11)12)14-22(5)44-33/h19-24,26-31,33,36,39,41H,13-18H2,1-12H3/t19?,20-,21+,22+,23-,24+,26-,27+,28-,29+,30-,31+,33-,34+,35+/m0/s1
• InChIKey: OUEPSKQYVXHVJZ-TYZAASKOSA-N
• XLogP: 2.90
• TPSA: 145.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate (CID 11273896) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)NC[C@H](C)[C@H](OCC(C)CO2)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is OUEPSKQYVXHVJZ-TYZAASKOSA-N. The full InChI is InChI=1S/C35H64N2O10/c1-13-27-35(10,41)30-20(3)16-36-21(4)15-34(9,43-18-19(2)17-42-30)31(23(6)28(39)24(7)32(40)46-27)47-33-29(45-25(8)38)26(37(11)12)14-22(5)44-33/h19-24,26-31,33,36,39,41H,13-18H2,1-12H3/t19?,20-,21+,22+,23-,24+,26-,27+,28-,29+,30-,31+,33-,34+,35+/m0/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 672.90 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-3-ethyl-2,7-dihydroxy-2,6,8,10,13,16,19-heptamethyl-5-oxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-9-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11273896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).