[(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

C43H76N2O14 — CID 11158725

About [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

[(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 11158725) has the molecular formula C43H76N2O14 and a molecular weight of 845.08 g/mol. Its IUPAC name is [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 11158725
• Molecular Formula: C43H76N2O14
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.53
• IUPAC Name: [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](OCC(C)CO2)[C@]1(C)O
• InChI: InChI=1S/C43H76N2O14/c1-16-31-43(12,50)36-27(7)38(48)44-23(3)18-42(11,53-21-22(2)20-52-36)35(59-40-33(47)30(45(13)14)17-24(4)54-40)25(5)34(26(6)39(49)57-31)58-32-19-41(10,51-15)37(28(8)55-32)56-29(9)46/h22-28,30-37,40,47,50H,16-21H2,1-15H3,(H,44,48)/t22?,23-,24-,25+,26-,27-,28+,30+,31-,32+,33-,34+,35-,36-,37-,40+,41-,42-,43-/m1/s1
• InChIKey: RTPDAUUPOKYIME-VXVPBWBRSA-N
• XLogP: 3.35
• TPSA: 190.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 11158725) is [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](OCC(C)CO2)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The InChIKey is RTPDAUUPOKYIME-VXVPBWBRSA-N. The full InChI is InChI=1S/C43H76N2O14/c1-16-31-43(12,50)36-27(7)38(48)44-23(3)18-42(11,53-21-22(2)20-52-36)35(59-40-33(47)30(45(13)14)17-24(4)54-40)25(5)34(26(6)39(49)57-31)58-32-19-41(10,51-15)37(28(8)55-32)56-29(9)46/h22-28,30-37,40,47,50H,16-21H2,1-15H3,(H,44,48)/t22?,23-,24-,25+,26-,27-,28+,30+,31-,32+,33-,34+,35-,36-,37-,40+,41-,42-,43-/m1/s1.

What are the key properties of [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

[(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 845.08 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 11158725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).