[2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate

C61H88N12O27 — CID 22278277

About [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate

[2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate (PubChem CID 22278277) has the molecular formula C61H88N12O27 and a molecular weight of 1421.43 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate
• PubChem CID: 22278277
• Molecular Formula: C61H88N12O27
• Molecular Weight: 1421.43 g/mol
• Exact Mass: 1420.59
• IUPAC Name: [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate
• SMILES: CC(=O)OCC1OC(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)C(O)C(OC(=O)CC(C)C)C1O
• InChI: InChI=1S/C61H88N12O27/c1-23(2)14-37(79)99-51-44(83)35(22-94-25(4)77)98-59(49(51)88)100-50-34(21-76)97-58(48(87)46(50)85)95-28-12-10-26(11-13-28)15-29-53(90)71-39(41(80)30-16-65-60(62)69-30)56(93)72-40(42(81)32-17-66-61(63)73(32)57-47(86)45(84)43(82)33(20-75)96-57)55(92)68-31(19-74)52(89)64-18-36(78)70-38(54(91)67-29)24(3)27-8-6-5-7-9-27/h5-13,23-24,29-35,38-51,57-59,74-76,80-88H,14-22H2,1-4H3,(H2,63,66)(H,64,89)(H,67,91)(H,68,92)(H,70,78)(H,71,90)(H,72,93)(H3,62,65,69)
• InChIKey: FDJVUTAFSMGEBM-UHFFFAOYSA-N
• XLogP: -11.44
• TPSA: 608.14 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.43
LogP ≤ 5	-11.44
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate?

The IUPAC name of [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate (CID 22278277) is [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate.

What is the SMILES notation for [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate?

The canonical SMILES for [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate is CC(=O)OCC1OC(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)C(O)C(OC(=O)CC(C)C)C1O.

What is the InChIKey of [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate?

The InChIKey is FDJVUTAFSMGEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H88N12O27/c1-23(2)14-37(79)99-51-44(83)35(22-94-25(4)77)98-59(49(51)88)100-50-34(21-76)97-58(48(87)46(50)85)95-28-12-10-26(11-13-28)15-29-53(90)71-39(41(80)30-16-65-60(62)69-30)56(93)72-40(42(81)32-17-66-61(63)73(32)57-47(86)45(84)43(82)33(20-75)96-57)55(92)68-31(19-74)52(89)64-18-36(78)70-38(54(91)67-29)24(3)27-8-6-5-7-9-27/h5-13,23-24,29-35,38-51,57-59,74-76,80-88H,14-22H2,1-4H3,(H2,63,66)(H,64,89)(H,67,91)(H,68,92)(H,70,78)(H,71,90)(H,72,93)(H3,62,65,69).

What are the key properties of [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate?

[2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate has a molecular weight of 1421.43 g/mol, XLogP of -11.44, 21 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(acetyloxymethyl)-6-[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-dihydroxyoxan-4-yl] 3-methylbutanoate is sourced from PubChem (CID 22278277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).