[(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate

C139H226N6O43 — CID 160674835

About [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate

[(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate (PubChem CID 160674835) has the molecular formula C139H226N6O43 and a molecular weight of 2669.34 g/mol. Its IUPAC name is [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate
• PubChem CID: 160674835
• Molecular Formula: C139H226N6O43
• Molecular Weight: 2669.34 g/mol
• Exact Mass: 2667.57
• IUPAC Name: [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](OCCCCC(=O)CCOCC(C)(COCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)COCCC(=O)NCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCN)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCNCC(=O)c2ccccc2)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@H]2OC(C)=N[C@H]2C(C)[C@H]1C.O=C(CNCCCCO)c1ccccc1.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1
• InChI: InChI=1S/C58H101NO18.C22H33NO5.C21H29NO10.C14H27NO4.C12H19NO4.C12H17NO2/c1-37-40(4)51(31-72-46(10)60)75-55(43(37)7)69-25-16-14-19-49(63)21-28-66-34-58(13,35-67-29-22-50(64)20-15-17-26-70-56-44(8)38(2)41(5)52(76-56)32-73-47(11)61)36-68-30-23-54(65)59-24-18-27-71-57-45(9)39(3)42(6)53(77-57)33-74-48(12)62;1-15-16(2)21(14-27-18(4)24)28-22(17(15)3)26-12-8-11-23-13-20(25)19-9-6-5-7-10-19;23-17(16-4-2-1-3-5-16)12-22-21(13-30-9-6-18(24)25,14-31-10-7-19(26)27)15-32-11-8-20(28)29;1-9-10(2)13(8-18-12(4)16)19-14(11(9)3)17-7-5-6-15;1-6-7(2)11-12(16-8(3)13-11)17-10(6)5-15-9(4)14;14-9-5-4-8-13-10-12(15)11-6-2-1-3-7-11/h37-45,51-53,55-57H,14-36H2,1-13H3,(H,59,65);5-7,9-10,15-17,21-23H,8,11-14H2,1-4H3;1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);9-11,13-14H,5-8,15H2,1-4H3;6-7,10-12H,5H2,1-4H3;1-3,6-7,13-14H,4-5,8-10H2/t37-,38-,39-,40+,41+,42+,43?,44?,45?,51?,52?,53?,55+,56+,57+,58?;15-,16+,17?,21?,22+;;9-,10+,11?,13?,14+;6-,7?,10?,11+,12-;/m00.01./s1
• InChIKey: RNJYXIJADKOEMW-XHJCJMBCSA-N
• XLogP: 15.71
• TPSA: 644.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 82
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2669.34
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate (CID 160674835) is [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCCCC(=O)CCOCC(C)(COCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)COCCC(=O)NCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCN)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCNCC(=O)c2ccccc2)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@H]2OC(C)=N[C@H]2C(C)[C@H]1C.O=C(CNCCCCO)c1ccccc1.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1.

What is the InChIKey of [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate?

The InChIKey is RNJYXIJADKOEMW-XHJCJMBCSA-N. The full InChI is InChI=1S/C58H101NO18.C22H33NO5.C21H29NO10.C14H27NO4.C12H19NO4.C12H17NO2/c1-37-40(4)51(31-72-46(10)60)75-55(43(37)7)69-25-16-14-19-49(63)21-28-66-34-58(13,35-67-29-22-50(64)20-15-17-26-70-56-44(8)38(2)41(5)52(76-56)32-73-47(11)61)36-68-30-23-54(65)59-24-18-27-71-57-45(9)39(3)42(6)53(77-57)33-74-48(12)62;1-15-16(2)21(14-27-18(4)24)28-22(17(15)3)26-12-8-11-23-13-20(25)19-9-6-5-7-10-19;23-17(16-4-2-1-3-5-16)12-22-21(13-30-9-6-18(24)25,14-31-10-7-19(26)27)15-32-11-8-20(28)29;1-9-10(2)13(8-18-12(4)16)19-14(11(9)3)17-7-5-6-15;1-6-7(2)11-12(16-8(3)13-11)17-10(6)5-15-9(4)14;14-9-5-4-8-13-10-12(15)11-6-2-1-3-7-11/h37-45,51-53,55-57H,14-36H2,1-13H3,(H,59,65);5-7,9-10,15-17,21-23H,8,11-14H2,1-4H3;1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);9-11,13-14H,5-8,15H2,1-4H3;6-7,10-12H,5H2,1-4H3;1-3,6-7,13-14H,4-5,8-10H2/t37-,38-,39-,40+,41+,42+,43?,44?,45?,51?,52?,53?,55+,56+,57+,58?;15-,16+,17?,21?,22+;;9-,10+,11?,13?,14+;6-,7?,10?,11+,12-;/m00.01./s1.

What are the key properties of [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate?

[(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 2669.34 g/mol, XLogP of 15.71, 82 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6R,7aS)-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]-5-oxoheptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(3-aminopropoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 160674835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).