6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane

C198H327FN12O62 — CID 159002264

About 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane

6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane (PubChem CID 159002264) has the molecular formula C198H327FN12O62 and a molecular weight of 3887.82 g/mol. Its IUPAC name is 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane
• PubChem CID: 159002264
• Molecular Formula: C198H327FN12O62
• Molecular Weight: 3887.82 g/mol
• Exact Mass: 3885.29
• IUPAC Name: 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane
• SMILES: CC(=O)OCC1OC(OCCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)NCCCCCC(=O)O)C(C)C(C)C1OC(C)=O.CC(=O)OCC1OC(OCCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)NCCCCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O.CC(=O)OCC1OC(OCCCCCC(=O)O)C(C)C(C)C1OC(C)=O.NCCCCC(N)C(=O)CC(CCCCN)C(=O)NCCCCCC(=O)OCc1ccccc1.[2H]CF
• InChI: InChI=1S/C80H128N4O25.C73H122N4O25.C26H44N4O4.C18H30O8.CH3F/c1-51-54(4)78(107-67(48-100-57(7)85)74(51)104-60(10)88)97-43-29-15-20-36-70(92)81-40-27-24-34-64(77(96)83-42-26-14-23-39-73(95)103-47-63-32-18-13-19-33-63)46-66(91)65(84-72(94)38-22-17-31-45-99-80-56(6)53(3)76(106-62(12)90)69(109-80)50-102-59(9)87)35-25-28-41-82-71(93)37-21-16-30-44-98-79-55(5)52(2)75(105-61(11)89)68(108-79)49-101-58(8)86;1-45-48(4)71(100-60(42-94-51(7)78)67(45)97-54(10)81)91-38-26-14-17-31-63(85)74-35-24-21-29-57(70(90)76-37-23-13-20-34-66(88)89)41-59(84)58(77-65(87)33-19-16-28-40-93-73-50(6)47(3)69(99-56(12)83)62(102-73)44-96-53(9)80)30-22-25-36-75-64(86)32-18-15-27-39-92-72-49(5)46(2)68(98-55(11)82)61(101-72)43-95-52(8)79;27-16-8-6-13-22(19-24(31)23(29)14-7-9-17-28)26(33)30-18-10-2-5-15-25(32)34-20-21-11-3-1-4-12-21;1-11-12(2)18(23-9-7-5-6-8-16(21)22)26-15(10-24-13(3)19)17(11)25-14(4)20;1-2/h13,18-19,32-33,51-56,64-65,67-69,74-76,78-80H,14-17,20-31,34-50H2,1-12H3,(H,81,92)(H,82,93)(H,83,96)(H,84,94);45-50,57-58,60-62,67-69,71-73H,13-44H2,1-12H3,(H,74,85)(H,75,86)(H,76,90)(H,77,87)(H,88,89);1,3-4,11-12,22-23H,2,5-10,13-20,27-29H2,(H,30,33);11-12,15,17-18H,5-10H2,1-4H3,(H,21,22);1H3/i;;;;1D
• InChIKey: JRMDHRJUYWSOKB-KBJZJHATSA-N
• XLogP: 22.13
• TPSA: 1015.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 63
• Rotatable Bonds: 134
• Heavy Atoms: 273
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3887.82
LogP ≤ 5	22.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	63

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 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane?

The IUPAC name of 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane (CID 159002264) is 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane.

What is the SMILES notation for 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane?

The canonical SMILES for 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane is CC(=O)OCC1OC(OCCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)NCCCCCC(=O)O)C(C)C(C)C1OC(C)=O.CC(=O)OCC1OC(OCCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)NCCCCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O.CC(=O)OCC1OC(OCCCCCC(=O)O)C(C)C(C)C1OC(C)=O.NCCCCC(N)C(=O)CC(CCCCN)C(=O)NCCCCCC(=O)OCc1ccccc1.[2H]CF.

What is the InChIKey of 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane?

The InChIKey is JRMDHRJUYWSOKB-KBJZJHATSA-N. The full InChI is InChI=1S/C80H128N4O25.C73H122N4O25.C26H44N4O4.C18H30O8.CH3F/c1-51-54(4)78(107-67(48-100-57(7)85)74(51)104-60(10)88)97-43-29-15-20-36-70(92)81-40-27-24-34-64(77(96)83-42-26-14-23-39-73(95)103-47-63-32-18-13-19-33-63)46-66(91)65(84-72(94)38-22-17-31-45-99-80-56(6)53(3)76(106-62(12)90)69(109-80)50-102-59(9)87)35-25-28-41-82-71(93)37-21-16-30-44-98-79-55(5)52(2)75(105-61(11)89)68(108-79)49-101-58(8)86;1-45-48(4)71(100-60(42-94-51(7)78)67(45)97-54(10)81)91-38-26-14-17-31-63(85)74-35-24-21-29-57(70(90)76-37-23-13-20-34-66(88)89)41-59(84)58(77-65(87)33-19-16-28-40-93-73-50(6)47(3)69(99-56(12)83)62(102-73)44-96-53(9)80)30-22-25-36-75-64(86)32-18-15-27-39-92-72-49(5)46(2)68(98-55(11)82)61(101-72)43-95-52(8)79;27-16-8-6-13-22(19-24(31)23(29)14-7-9-17-28)26(33)30-18-10-2-5-15-25(32)34-20-21-11-3-1-4-12-21;1-11-12(2)18(23-9-7-5-6-8-16(21)22)26-15(10-24-13(3)19)17(11)25-14(4)20;1-2/h13,18-19,32-33,51-56,64-65,67-69,74-76,78-80H,14-17,20-31,34-50H2,1-12H3,(H,81,92)(H,82,93)(H,83,96)(H,84,94);45-50,57-58,60-62,67-69,71-73H,13-44H2,1-12H3,(H,74,85)(H,75,86)(H,76,90)(H,77,87)(H,88,89);1,3-4,11-12,22-23H,2,5-10,13-20,27-29H2,(H,30,33);11-12,15,17-18H,5-10H2,1-4H3,(H,21,22);1H3/i;;;;1D.

What are the key properties of 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane?

6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane has a molecular weight of 3887.82 g/mol, XLogP of 22.13, 134 rotatable bonds, 14 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoic acid;benzyl 6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoate;benzyl 6-[[5,9-diamino-2-(4-aminobutyl)-4-oxononanoyl]amino]hexanoate;6-[[5,9-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-2-[4-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]butyl]-4-oxononanoyl]amino]hexanoic acid;deuterio(fluoro)methane is sourced from PubChem (CID 159002264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).