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

C57H82N12O26 — CID 87844902

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

[(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate (PubChem CID 87844902) has the molecular formula C57H82N12O26 and a molecular weight of 1351.34 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate
• PubChem CID: 87844902
• Molecular Formula: C57H82N12O26
• Molecular Weight: 1351.34 g/mol
• Exact Mass: 1350.55
• IUPAC Name: [(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate
• SMILES: CC(C)CC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)C(Oc3ccc(C[C@H]4NC(=O)CN(c5ccccc5)C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](C(O)C5CN=C(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H](C(O)C5CN=C(N)N5)NC4=O)cc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C57H82N12O26/c1-22(2)12-35(76)94-48-43(82)41(80)31(20-72)92-55(48)95-47-32(21-73)93-54(46(85)44(47)83)90-25-10-8-23(9-11-25)13-26-50(87)66-36(38(77)27-14-61-56(58)65-27)52(89)67-37(39(78)29-15-62-57(59)69(29)53-45(84)42(81)40(79)30(19-71)91-53)51(88)64-28(18-70)49(86)60-16-34(75)68(17-33(74)63-26)24-6-4-3-5-7-24/h3-11,22,26-32,36-48,53-55,70-73,77-85H,12-21H2,1-2H3,(H2,59,62)(H,60,86)(H,63,74)(H,64,88)(H,66,87)(H,67,89)(H3,58,61,65)/t26-,27?,28+,29?,30-,31-,32-,36+,37-,38?,39?,40-,41-,42+,43+,44-,45+,46+,47-,48+,53+,54?,55-/m1/s1
• InChIKey: MPUIKFIYJYYCJQ-IADMPMEOSA-N
• XLogP: -12.27
• TPSA: 593.28 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.34
LogP ≤ 5	-12.27
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate (CID 87844902) is [(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate.

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

The canonical SMILES for [(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)C(Oc3ccc(C[C@H]4NC(=O)CN(c5ccccc5)C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](C(O)C5CN=C(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H](C(O)C5CN=C(N)N5)NC4=O)cc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

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

The InChIKey is MPUIKFIYJYYCJQ-IADMPMEOSA-N. The full InChI is InChI=1S/C57H82N12O26/c1-22(2)12-35(76)94-48-43(82)41(80)31(20-72)92-55(48)95-47-32(21-73)93-54(46(85)44(47)83)90-25-10-8-23(9-11-25)13-26-50(87)66-36(38(77)27-14-61-56(58)65-27)52(89)67-37(39(78)29-15-62-57(59)69(29)53-45(84)42(81)40(79)30(19-71)91-53)51(88)64-28(18-70)49(86)60-16-34(75)68(17-33(74)63-26)24-6-4-3-5-7-24/h3-11,22,26-32,36-48,53-55,70-73,77-85H,12-21H2,1-2H3,(H2,59,62)(H,60,86)(H,63,74)(H,64,88)(H,66,87)(H,67,89)(H3,58,61,65)/t26-,27?,28+,29?,30-,31-,32-,36+,37-,38?,39?,40-,41-,42+,43+,44-,45+,46+,47-,48+,53+,54?,55-/m1/s1.

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

[(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate has a molecular weight of 1351.34 g/mol, XLogP of -12.27, 19 rotatable bonds, 21 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S)-6-[4-[[(2R,5S,8R,11S)-5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-16-phenyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 87844902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).