(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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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

C63H89N12O27+ — CID 136835758

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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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 136835758) has the molecular formula C63H89N12O27+ and a molecular weight of 1446.46 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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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: 136835758
• Molecular Formula: C63H89N12O27+
• Molecular Weight: 1446.46 g/mol
• Exact Mass: 1445.60
• 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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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: CCOc1cc(OC[C@@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@@H]([C@H](C)c6ccccc6)NC(=O)CNC(=O)C(CO)NC(=O)[C@@H]([C@H](O)[C@@H]6CNC(N)=[N+]6[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@H](O)[C@@H]6CNC(N)=N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1OC
• InChI: InChI=1S/C63H88N12O27/c1-4-96-35-17-29(14-15-34(35)95-3)97-24-38-46(83)48(85)51(88)61(101-38)102-53-37(23-78)100-60(52(89)49(53)86)98-28-12-10-26(11-13-28)16-30-55(91)73-41(43(80)31-18-67-62(64)71-31)58(94)74-42(44(81)33-19-68-63(65)75(33)59-50(87)47(84)45(82)36(22-77)99-59)57(93)70-32(21-76)54(90)66-20-39(79)72-40(56(92)69-30)25(2)27-8-6-5-7-9-27/h5-15,17,25,30-33,36-38,40-53,59-61,76-78,80-89H,4,16,18-24H2,1-3H3,(H11,64,65,66,67,68,69,70,71,72,73,74,79,90,91,92,93,94)/p+1/t25-,30-,31+,32?,33+,36+,37-,38+,40-,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52-,53-,59-,60+,61+/m1/s1
• InChIKey: VGOHSVXSJHJCPJ-SJUZTANCSA-O
• XLogP: -11.82
• TPSA: 602.90 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.46
LogP ≤ 5	-11.82
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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 136835758) 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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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 CCOc1cc(OC[C@@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@@H]([C@H](C)c6ccccc6)NC(=O)CNC(=O)C(CO)NC(=O)[C@@H]([C@H](O)[C@@H]6CNC(N)=[N+]6[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@H](O)[C@@H]6CNC(N)=N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1OC.

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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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 VGOHSVXSJHJCPJ-SJUZTANCSA-O. The full InChI is InChI=1S/C63H88N12O27/c1-4-96-35-17-29(14-15-34(35)95-3)97-24-38-46(83)48(85)51(88)61(101-38)102-53-37(23-78)100-60(52(89)49(53)86)98-28-12-10-26(11-13-28)16-30-55(91)73-41(43(80)31-18-67-62(64)71-31)58(94)74-42(44(81)33-19-68-63(65)75(33)59-50(87)47(84)45(82)36(22-77)99-59)57(93)70-32(21-76)54(90)66-20-39(79)72-40(56(92)69-30)25(2)27-8-6-5-7-9-27/h5-15,17,25,30-33,36-38,40-53,59-61,76-78,80-89H,4,16,18-24H2,1-3H3,(H11,64,65,66,67,68,69,70,71,72,73,74,79,90,91,92,93,94)/p+1/t25-,30-,31+,32?,33+,36+,37-,38+,40-,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52-,53-,59-,60+,61+/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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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 1446.46 g/mol, XLogP of -11.82, 22 rotatable bonds, 23 hydrogen bond donors, and 32 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-[(2R,3R,4S,5S,6R)-5-[(2S,3S,4S,5R,6S)-6-[(3-ethoxy-4-methoxyphenoxy)methyl]-3,4,5-trihydroxyoxan-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 136835758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).