[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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate

C59H85FN12O26 — CID 22278317

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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate

[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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate (PubChem CID 22278317) has the molecular formula C59H85FN12O26 and a molecular weight of 1397.38 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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate.

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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate
• PubChem CID: 22278317
• Molecular Formula: C59H85FN12O26
• Molecular Weight: 1397.38 g/mol
• Exact Mass: 1396.57
• 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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate
• SMILES: CC(C)CC(=O)OC1C(O)C(CO)OC(OC2C(CO)OC(Oc3ccc(CC4NC(=O)C(C(C)c5ccc(F)cc5)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/C59H85FN12O26/c1-21(2)12-35(78)97-49-42(82)32(19-75)95-57(47(49)87)98-48-33(20-76)96-56(46(86)44(48)84)93-26-10-4-23(5-11-26)13-27-51(89)70-37(39(79)28-14-64-58(61)68-28)54(92)71-38(40(80)30-15-65-59(62)72(30)55-45(85)43(83)41(81)31(18-74)94-55)53(91)67-29(17-73)50(88)63-16-34(77)69-36(52(90)66-27)22(3)24-6-8-25(60)9-7-24/h4-11,21-22,27-33,36-49,55-57,73-76,79-87H,12-20H2,1-3H3,(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: VNKNCGNOXCTODC-UHFFFAOYSA-N
• XLogP: -11.88
• TPSA: 602.07 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.38
LogP ≤ 5	-11.88
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate?

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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate (CID 22278317) 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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate.

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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate?

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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate is CC(C)CC(=O)OC1C(O)C(CO)OC(OC2C(CO)OC(Oc3ccc(CC4NC(=O)C(C(C)c5ccc(F)cc5)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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate?

The InChIKey is VNKNCGNOXCTODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H85FN12O26/c1-21(2)12-35(78)97-49-42(82)32(19-75)95-57(47(49)87)98-48-33(20-76)96-56(46(86)44(48)84)93-26-10-4-23(5-11-26)13-27-51(89)70-37(39(79)28-14-64-58(61)68-28)54(92)71-38(40(80)30-15-65-59(62)72(30)55-45(85)43(83)41(81)31(18-74)94-55)53(91)67-29(17-73)50(88)63-16-34(77)69-36(52(90)66-27)22(3)24-6-8-25(60)9-7-24/h4-11,21-22,27-33,36-49,55-57,73-76,79-87H,12-20H2,1-3H3,(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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate?

[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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate has a molecular weight of 1397.38 g/mol, XLogP of -11.88, 20 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]-17-[1-(4-fluorophenyl)ethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-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] 3-methylbutanoate is sourced from PubChem (CID 22278317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).