(3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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

C68H91N12O26+ — CID 136777590

About (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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

(3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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 136777590) has the molecular formula C68H91N12O26+ and a molecular weight of 1492.53 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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: (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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: 136777590
• Molecular Formula: C68H91N12O26+
• Molecular Weight: 1492.53 g/mol
• Exact Mass: 1491.62
• IUPAC Name: (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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@H](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](OCc5ccc(OCc6ccccc6)cc5)[C@H](O)[C@@H]4O)C(O)[C@H]3O)cc2)NC1=O
• InChI: InChI=1S/C68H90N12O26/c1-30(34-10-6-3-7-11-34)45-61(97)74-37(20-31-12-18-36(19-13-31)102-65-56(94)53(91)58(43(27-84)105-65)106-66-55(93)52(90)57(42(26-83)104-66)101-29-33-14-16-35(17-15-33)100-28-32-8-4-2-5-9-32)60(96)78-46(48(86)38-21-72-67(69)76-38)63(99)79-47(62(98)75-39(24-81)59(95)71-23-44(85)77-45)49(87)40-22-73-68(70)80(40)64-54(92)51(89)50(88)41(25-82)103-64/h2-19,30,37-43,45-58,64-66,81-84,86-94H,20-29H2,1H3,(H11,69,70,71,72,73,74,75,76,77,78,79,85,95,96,97,98,99)/p+1/t30-,37-,38+,39+,40+,41+,42+,43-,45+,46+,47-,48-,49-,50+,51+,52-,53?,54+,55+,56-,57+,58+,64-,65-,66+/m1/s1
• InChIKey: LNBJPMHICKXDIE-OEVKBZDZSA-O
• XLogP: -10.51
• TPSA: 593.67 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.53
LogP ≤ 5	-10.51
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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 (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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 136777590) is (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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 (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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 (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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@H](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](OCc5ccc(OCc6ccccc6)cc5)[C@H](O)[C@@H]4O)C(O)[C@H]3O)cc2)NC1=O.

What is the InChIKey of (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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 LNBJPMHICKXDIE-OEVKBZDZSA-O. The full InChI is InChI=1S/C68H90N12O26/c1-30(34-10-6-3-7-11-34)45-61(97)74-37(20-31-12-18-36(19-13-31)102-65-56(94)53(91)58(43(27-84)105-65)106-66-55(93)52(90)57(42(26-83)104-66)101-29-33-14-16-35(17-15-33)100-28-32-8-4-2-5-9-32)60(96)78-46(48(86)38-21-72-67(69)76-38)63(99)79-47(62(98)75-39(24-81)59(95)71-23-44(85)77-45)49(87)40-22-73-68(70)80(40)64-54(92)51(89)50(88)41(25-82)103-64/h2-19,30,37-43,45-58,64-66,81-84,86-94H,20-29H2,1H3,(H11,69,70,71,72,73,74,75,76,77,78,79,85,95,96,97,98,99)/p+1/t30-,37-,38+,39+,40+,41+,42+,43-,45+,46+,47-,48-,49-,50+,51+,52-,53?,54+,55+,56-,57+,58+,64-,65-,66+/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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?

(3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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 1492.53 g/mol, XLogP of -10.51, 23 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S)-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,5R,6R)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-phenylmethoxyphenyl)methoxy]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 136777590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).