[(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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate

C133H223N5O41 — CID 159215552

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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate (PubChem CID 159215552) has the molecular formula C133H223N5O41 and a molecular weight of 2548.24 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate
• PubChem CID: 159215552
• Molecular Formula: C133H223N5O41
• Molecular Weight: 2548.24 g/mol
• Exact Mass: 2546.55
• 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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.CC(CCCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.O=C(CNCCCCO)c1ccccc1
• InChI: InChI=1S/C58H101NO18.C22H33NO5.C15H26O8.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;1-15(7-3-2-4-12(16)17,10-22-8-5-13(18)19)11-23-9-6-14(20)21;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;2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21);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: KRABSMVDNSJODC-XHJCJMBCSA-N
• XLogP: 16.66
• TPSA: 606.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 78
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2548.24
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic acid;2-(4-hydroxybutylamino)-1-phenylethanone;[(3R,4S,6R)-3,4,5-trimethyl-6-[3-(phenacylamino)propoxy]oxan-2-yl]methyl acetate (CID 159215552) 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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.CC(CCCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.O=C(CNCCCCO)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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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 KRABSMVDNSJODC-XHJCJMBCSA-N. The full InChI is InChI=1S/C58H101NO18.C22H33NO5.C15H26O8.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;1-15(7-3-2-4-12(16)17,10-22-8-5-13(18)19)11-23-9-6-14(20)21;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;2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21);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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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 2548.24 g/mol, XLogP of 16.66, 78 rotatable bonds, 8 hydrogen bond donors, and 42 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;7-(2-carboxyethoxy)-6-(2-carboxyethoxymethyl)-6-methylheptanoic 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 159215552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).