(9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate

C62H86N12O25+2 — CID 101344462

About (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate

(9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate (PubChem CID 101344462) has the molecular formula C62H86N12O25+2 and a molecular weight of 1399.43 g/mol. Its IUPAC name is (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate.

Molecular Properties

• Compound Name: (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate
• PubChem CID: 101344462
• Molecular Formula: C62H86N12O25+2
• Molecular Weight: 1399.43 g/mol
• Exact Mass: 1398.58
• IUPAC Name: (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate
• SMILES: C[C@H](c1ccccc1)[C@H]1/N=C(\[O-])C/[NH+]=C(\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]2C[NH+]=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@@H](CO/C=C\c5ccccc5)[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)cc2)NC1=O
• InChI: InChI=1S/C62H84N12O25/c1-26(29-10-6-3-7-11-29)39-55(91)68-31(18-28-12-14-30(15-13-28)95-59-51(88)48(85)52(36(24-77)97-59)99-60-50(87)47(84)45(82)37(98-60)25-94-17-16-27-8-4-2-5-9-27)54(90)72-40(42(79)32-19-66-61(63)70-32)57(93)73-41(56(92)69-33(22-75)53(89)65-21-38(78)71-39)43(80)34-20-67-62(64)74(34)58-49(86)46(83)44(81)35(23-76)96-58/h2-17,26,31-37,39-52,58-60,75-77,79-88H,18-25H2,1H3,(H11,63,64,65,66,67,68,69,70,71,72,73,78,89,90,91,92,93)/p+2/b17-16-/t26-,31-,32+,33?,34+,35+,36-,37+,39-,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,58-,59-,60+/m1/s1
• InChIKey: KQIDVGDCJHCELM-ICVIGTQQSA-P
• XLogP: -14.97
• TPSA: 597.47 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.43
LogP ≤ 5	-14.97
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'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 (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate?

The IUPAC name of (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate (CID 101344462) is (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate.

What is the SMILES notation for (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate?

The canonical SMILES for (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate is C[C@H](c1ccccc1)[C@H]1/N=C(\[O-])C/[NH+]=C(\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]2C[NH+]=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@@H](CO/C=C\c5ccccc5)[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)cc2)NC1=O.

What is the InChIKey of (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate?

The InChIKey is KQIDVGDCJHCELM-ICVIGTQQSA-P. The full InChI is InChI=1S/C62H84N12O25/c1-26(29-10-6-3-7-11-29)39-55(91)68-31(18-28-12-14-30(15-13-28)95-59-51(88)48(85)52(36(24-77)97-59)99-60-50(87)47(84)45(82)37(98-60)25-94-17-16-27-8-4-2-5-9-27)54(90)72-40(42(79)32-19-66-61(63)70-32)57(93)73-41(56(92)69-33(22-75)53(89)65-21-38(78)71-39)43(80)34-20-67-62(64)74(34)58-49(86)46(83)44(81)35(23-76)96-58/h2-17,26,31-37,39-52,58-60,75-77,79-88H,18-25H2,1H3,(H11,63,64,65,66,67,68,69,70,71,72,73,78,89,90,91,92,93)/p+2/b17-16-/t26-,31-,32+,33?,34+,35+,36-,37+,39-,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,58-,59-,60+/m1/s1.

What are the key properties of (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate?

(9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate has a molecular weight of 1399.43 g/mol, XLogP of -14.97, 20 rotatable bonds, 24 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,12S,15R,18R)-12-[(R)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-hydroxymethyl]-9-[(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]-15-[[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-2-phenylethenoxy]methyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-5-hydroxy-6-(hydroxymethyl)-8,11,14,17-tetraoxo-18-[(1R)-1-phenylethyl]-1,7,10,13,16-pentaza-4-azoniacyclooctadeca-1,4-dien-2-olate is sourced from PubChem (CID 101344462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).