6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate

C84H145FN5O20P — CID 159258043

About 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate

6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate (PubChem CID 159258043) has the molecular formula C84H145FN5O20P and a molecular weight of 1596.08 g/mol. Its IUPAC name is 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate
• PubChem CID: 159258043
• Molecular Formula: C84H145FN5O20P
• Molecular Weight: 1596.08 g/mol
• Exact Mass: 1595.03
• IUPAC Name: 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](OCCCCCC(=O)NCC(C)OCc2ccccc2)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCC(=O)NCC(C)OP(OCCC#N)N(C(C)C)C(C)C)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCC(=O)O)C(C)[C@@H](C)[C@H]1C.CC(CN)OCc1ccccc1.[2H]CF
• InChI: InChI=1S/C29H54N3O7P.C27H43NO6.C17H30O6.C10H15NO.CH3F/c1-20(2)32(21(3)4)40(37-17-13-15-30)39-22(5)18-31-28(34)14-11-10-12-16-35-29-25(8)23(6)24(7)27(38-29)19-36-26(9)33;1-19(32-17-24-12-8-6-9-13-24)16-28-26(30)14-10-7-11-15-31-27-22(4)20(2)21(3)25(34-27)18-33-23(5)29;1-11-12(2)15(10-22-14(4)18)23-17(13(11)3)21-9-7-5-6-8-16(19)20;1-9(7-11)12-8-10-5-3-2-4-6-10;1-2/h20-25,27,29H,10-14,16-19H2,1-9H3,(H,31,34);6,8-9,12-13,19-22,25,27H,7,10-11,14-18H2,1-5H3,(H,28,30);11-13,15,17H,5-10H2,1-4H3,(H,19,20);2-6,9H,7-8,11H2,1H3;1H3/t22?,23-,24+,25?,27?,29+,40?;19?,20-,21+,22?,25?,27+;11-,12+,13?,15?,17+;;/m000../s1/i;;;;1D
• InChIKey: KWDPYRGHKJAZQM-RXTLKCCESA-N
• XLogP: 15.02
• TPSA: 319.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.08
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate?

The IUPAC name of 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate (CID 159258043) is 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCCCCC(=O)NCC(C)OCc2ccccc2)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCC(=O)NCC(C)OP(OCCC#N)N(C(C)C)C(C)C)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCC(=O)O)C(C)[C@@H](C)[C@H]1C.CC(CN)OCc1ccccc1.[2H]CF.

What is the InChIKey of 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate?

The InChIKey is KWDPYRGHKJAZQM-RXTLKCCESA-N. The full InChI is InChI=1S/C29H54N3O7P.C27H43NO6.C17H30O6.C10H15NO.CH3F/c1-20(2)32(21(3)4)40(37-17-13-15-30)39-22(5)18-31-28(34)14-11-10-12-16-35-29-25(8)23(6)24(7)27(38-29)19-36-26(9)33;1-19(32-17-24-12-8-6-9-13-24)16-28-26(30)14-10-7-11-15-31-27-22(4)20(2)21(3)25(34-27)18-33-23(5)29;1-11-12(2)15(10-22-14(4)18)23-17(13(11)3)21-9-7-5-6-8-16(19)20;1-9(7-11)12-8-10-5-3-2-4-6-10;1-2/h20-25,27,29H,10-14,16-19H2,1-9H3,(H,31,34);6,8-9,12-13,19-22,25,27H,7,10-11,14-18H2,1-5H3,(H,28,30);11-13,15,17H,5-10H2,1-4H3,(H,19,20);2-6,9H,7-8,11H2,1H3;1H3/t22?,23-,24+,25?,27?,29+,40?;19?,20-,21+,22?,25?,27+;11-,12+,13?,15?,17+;;/m000../s1/i;;;;1D.

What are the key properties of 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate?

6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate has a molecular weight of 1596.08 g/mol, XLogP of 15.02, 46 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoic acid;[(3R,4S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;deuterio(fluoro)methane;2-phenylmethoxypropan-1-amine;[(3R,4S,6R)-3,4,5-trimethyl-6-[6-oxo-6-(2-phenylmethoxypropylamino)hexoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 159258043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).