[2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate

C60H88N12O26 — CID 22278234

About [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate

[2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate (PubChem CID 22278234) has the molecular formula C60H88N12O26 and a molecular weight of 1393.42 g/mol. Its IUPAC name is [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate.

Molecular Properties

• Compound Name: [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate
• PubChem CID: 22278234
• Molecular Formula: C60H88N12O26
• Molecular Weight: 1393.42 g/mol
• Exact Mass: 1392.59
• IUPAC Name: [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate
• SMILES: CCCCCC(=O)OC1C(O)C(CO)OC(OC2C(CO)OC(Oc3ccc(CC4NC(=O)C(C(C)c5ccccc5)NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C5CN=C(N)N5C5OC(CO)C(O)C(O)C5O)NC(=O)C(C(O)C5CN=C(N)N5)NC4=O)cc3)C(O)C2O)C1O
• InChI: InChI=1S/C60H88N12O26/c1-3-4-6-11-36(78)97-50-43(82)33(22-75)95-58(48(50)87)98-49-34(23-76)96-57(47(86)45(49)84)93-27-14-12-25(13-15-27)16-28-52(89)70-38(40(79)29-17-64-59(61)68-29)55(92)71-39(41(80)31-18-65-60(62)72(31)56-46(85)44(83)42(81)32(21-74)94-56)54(91)67-30(20-73)51(88)63-19-35(77)69-37(53(90)66-28)24(2)26-9-7-5-8-10-26/h5,7-10,12-15,24,28-34,37-50,56-58,73-76,79-87H,3-4,6,11,16-23H2,1-2H3,(H2,62,65)(H,63,88)(H,66,90)(H,67,91)(H,69,77)(H,70,89)(H,71,92)(H3,61,64,68)
• InChIKey: IEWYVLLYYYYIAO-UHFFFAOYSA-N
• XLogP: -11.48
• TPSA: 602.07 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.42
LogP ≤ 5	-11.48
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate?

The IUPAC name of [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate (CID 22278234) is [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate.

What is the SMILES notation for [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate?

The canonical SMILES for [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate is CCCCCC(=O)OC1C(O)C(CO)OC(OC2C(CO)OC(Oc3ccc(CC4NC(=O)C(C(C)c5ccccc5)NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C5CN=C(N)N5C5OC(CO)C(O)C(O)C5O)NC(=O)C(C(O)C5CN=C(N)N5)NC4=O)cc3)C(O)C2O)C1O.

What is the InChIKey of [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate?

The InChIKey is IEWYVLLYYYYIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88N12O26/c1-3-4-6-11-36(78)97-50-43(82)33(22-75)95-58(48(50)87)98-49-34(23-76)96-57(47(86)45(49)84)93-27-14-12-25(13-15-27)16-28-52(89)70-38(40(79)29-17-64-59(61)68-29)55(92)71-39(41(80)31-18-65-60(62)72(31)56-46(85)44(83)42(81)32(21-74)94-56)54(91)67-30(20-73)51(88)63-19-35(77)69-37(53(90)66-28)24(2)26-9-7-5-8-10-26/h5,7-10,12-15,24,28-34,37-50,56-58,73-76,79-87H,3-4,6,11,16-23H2,1-2H3,(H2,62,65)(H,63,88)(H,66,90)(H,67,91)(H,69,77)(H,70,89)(H,71,92)(H3,61,64,68).

What are the key properties of [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate?

[2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate has a molecular weight of 1393.42 g/mol, XLogP of -11.48, 22 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate is sourced from PubChem (CID 22278234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).