(6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C64H90N13O25+ — CID 136835755

About (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 136835755) has the molecular formula C64H90N13O25+ and a molecular weight of 1441.49 g/mol. Its IUPAC name is (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 136835755
• Molecular Formula: C64H90N13O25+
• Molecular Weight: 1441.49 g/mol
• Exact Mass: 1440.62
• IUPAC Name: (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: C[C@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)C(CO)NC(=O)[C@@H]([C@H](O)[C@@H]2CNC(N)=[N+]2[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CNC(N)=N2)NC(=O)[C@@H](Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O/C=C/c5ccc(N(C)C)cc5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)cc2)NC1=O
• InChI: InChI=1S/C64H89N13O25/c1-27(30-7-5-4-6-8-30)41-57(94)70-33(19-29-11-15-32(16-12-29)98-61-52(91)49(88)54(39(26-81)101-61)102-62-51(90)48(87)53(38(25-80)100-62)97-18-17-28-9-13-31(14-10-28)76(2)3)56(93)74-42(44(83)34-20-68-63(65)72-34)59(96)75-43(58(95)71-35(23-78)55(92)67-22-40(82)73-41)45(84)36-21-69-64(66)77(36)60-50(89)47(86)46(85)37(24-79)99-60/h4-18,27,33-39,41-54,60-62,78-81,83-91H,19-26H2,1-3H3,(H11,65,66,67,68,69,70,71,72,73,74,75,82,92,93,94,95,96)/p+1/b18-17+/t27-,33-,34+,35?,36+,37+,38+,39-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51+,52-,53+,54+,60-,61-,62+/m1/s1
• InChIKey: WYUKOOKPBBDZRU-JCLVIVKASA-O
• XLogP: -11.55
• TPSA: 587.68 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.49
LogP ≤ 5	-11.55
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 136835755) is (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is C[C@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)C(CO)NC(=O)[C@@H]([C@H](O)[C@@H]2CNC(N)=[N+]2[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CNC(N)=N2)NC(=O)[C@@H](Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O/C=C/c5ccc(N(C)C)cc5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)cc2)NC1=O.

What is the InChIKey of (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is WYUKOOKPBBDZRU-JCLVIVKASA-O. The full InChI is InChI=1S/C64H89N13O25/c1-27(30-7-5-4-6-8-30)41-57(94)70-33(19-29-11-15-32(16-12-29)98-61-52(91)49(88)54(39(26-81)101-61)102-62-51(90)48(87)53(38(25-80)100-62)97-18-17-28-9-13-31(14-10-28)76(2)3)56(93)74-42(44(83)34-20-68-63(65)72-34)59(96)75-43(58(95)71-35(23-78)55(92)67-22-40(82)73-41)45(84)36-21-69-64(66)77(36)60-50(89)47(86)46(85)37(24-79)99-60/h4-18,27,33-39,41-54,60-62,78-81,83-91H,19-26H2,1-3H3,(H11,65,66,67,68,69,70,71,72,73,74,75,82,92,93,94,95,96)/p+1/b18-17+/t27-,33-,34+,35?,36+,37+,38+,39-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51+,52-,53+,54+,60-,61-,62+/m1/s1.

What are the key properties of (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

(6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 1441.49 g/mol, XLogP of -11.55, 21 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R,15R)-9-[(S)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(S)-[(4S)-2-amino-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-3-ium-4-yl]-hydroxymethyl]-12-[[4-[(2S,3R,4S,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 136835755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).