(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C67H88N12O26 — CID 135976509

IUPAC(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](O)[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@H](O)[C@@H]4OCc4ccc(OCc5ccccc5)cc4)[C@H](O)[C@@H]3O)cc2)NC1=O
InChIInChI=1S/C67H88N12O26/c1-29(33-10-6-3-7-11-33)43-59(95)73-36(20-30-12-18-35(19-13-30)101-64-54(92)51(89)55(41(26-82)103-64)104-65-56(50(88)48(86)40(25-81)102-65)100-28-32-14-16-34(17-15-32)99-27-31-8-4-2-5-9-31)58(94)77-44(46(84)37-21-71-66(68)75-37)61(97)78-45(60(96)74-38(24-80)57(93)70-23-42(83)76-43)47(85)39-22-72-67(69)79(39)62-52(90)49(87)53(91)63(98)105-62/h2-19,29,36-41,43-56,62-65,80-82,84-92,98H,20-28H2,1H3,(H2,69,72)(H,70,93)(H,73,95)(H,74,96)(H,76,83)(H,77,94)(H,78,97)(H3,68,71,75)/t29-,36+,37-,38-,39-,40+,41+,43-,44-,45+,46-,47-,48+,49+,50-,51+,52-,53-,54-,55+,56-,62-,63-,64-,65+/m0/s1
InChIKeyNNKBTFMNLGQAEN-YZHILIJXSA-N
MW1477.50 g/mol
LogP-9.85
Rot. Bonds22

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

(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 135976509) has the molecular formula C67H88N12O26 and a molecular weight of 1477.50 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-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-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID135976509
Molecular FormulaC67H88N12O26
Molecular Weight1477.50 g/mol
Exact Mass1476.59
IUPAC Name(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](O)[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@H](O)[C@@H]4OCc4ccc(OCc5ccccc5)cc4)[C@H](O)[C@@H]3O)cc2)NC1=O
InChIInChI=1S/C67H88N12O26/c1-29(33-10-6-3-7-11-33)43-59(95)73-36(20-30-12-18-35(19-13-30)101-64-54(92)51(89)55(41(26-82)103-64)104-65-56(50(88)48(86)40(25-81)102-65)100-28-32-14-16-34(17-15-32)99-27-31-8-4-2-5-9-31)58(94)77-44(46(84)37-21-71-66(68)75-37)61(97)78-45(60(96)74-38(24-80)57(93)70-23-42(83)76-43)47(85)39-22-72-67(69)79(39)62-52(90)49(87)53(91)63(98)105-62/h2-19,29,36-41,43-56,62-65,80-82,84-92,98H,20-28H2,1H3,(H2,69,72)(H,70,93)(H,73,95)(H,74,96)(H,76,83)(H,77,94)(H,78,97)(H3,68,71,75)/t29-,36+,37-,38-,39-,40+,41+,43-,44-,45+,46-,47-,48+,49+,50-,51+,52-,53-,54-,55+,56-,62-,63-,64-,65+/m0/s1
InChIKeyNNKBTFMNLGQAEN-YZHILIJXSA-N
XLogP-9.85
TPSA594.23 Ų
H-Bond Donors22
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.50
LogP ≤ 5-9.85
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1032

Analyze (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-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-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 135976511
(3S,6R,9S,12R,15S)-9-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 11818842
(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
(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 135430516
9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 22278388
9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 22278229
9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-15-[1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 22278346
[6-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 22278284
[2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate
CID 22278234
[2-(acetyloxymethyl)-6-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] 3-methylbutanoate
CID 22278277
(3S,6R,9S,12R,15S)-12-[[4-[(2R,3S,4R,5S,6R)-5-[[(4aR,6R,7S,8R,8aS)-2-cyclohexyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-9-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10396692
9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162017472

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-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-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 135976509) is (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-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-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-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-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-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]2CN=C(N)N2[C@H]2O[C@H](O)[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@H](O)[C@@H]4OCc4ccc(OCc5ccccc5)cc4)[C@H](O)[C@@H]3O)cc2)NC1=O.
What is the InChIKey of (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is NNKBTFMNLGQAEN-YZHILIJXSA-N. The full InChI is InChI=1S/C67H88N12O26/c1-29(33-10-6-3-7-11-33)43-59(95)73-36(20-30-12-18-35(19-13-30)101-64-54(92)51(89)55(41(26-82)103-64)104-65-56(50(88)48(86)40(25-81)102-65)100-28-32-14-16-34(17-15-32)99-27-31-8-4-2-5-9-31)58(94)77-44(46(84)37-21-71-66(68)75-37)61(97)78-45(60(96)74-38(24-80)57(93)70-23-42(83)76-43)47(85)39-22-72-67(69)79(39)62-52(90)49(87)53(91)63(98)105-62/h2-19,29,36-41,43-56,62-65,80-82,84-92,98H,20-28H2,1H3,(H2,69,72)(H,70,93)(H,73,95)(H,74,96)(H,76,83)(H,77,94)(H,78,97)(H3,68,71,75)/t29-,36+,37-,38-,39-,40+,41+,43-,44-,45+,46-,47-,48+,49+,50-,51+,52-,53-,54-,55+,56-,62-,63-,64-,65+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 1477.50 g/mol, XLogP of -9.85, 22 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-phenylmethoxyphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 135976509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).