(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

C61H88N12O25 — CID 10396692

IUPAC(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
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](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC(C6CCCCC6)O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O
InChIInChI=1S/C61H88N12O25/c1-24(26-8-4-2-5-9-26)37-53(89)67-29(16-25-12-14-28(15-13-25)93-58-47(85)44(82)49(34(22-76)95-58)98-59-48(86)45(83)50-35(96-59)23-92-57(97-50)27-10-6-3-7-11-27)52(88)71-38(40(78)30-17-65-60(62)69-30)55(91)72-39(54(90)68-31(20-74)51(87)64-19-36(77)70-37)41(79)32-18-66-61(63)73(32)56-46(84)43(81)42(80)33(21-75)94-56/h2,4-5,8-9,12-15,24,27,29-35,37-50,56-59,74-76,78-86H,3,6-7,10-11,16-23H2,1H3,(H2,63,66)(H,64,87)(H,67,89)(H,68,90)(H,70,77)(H,71,88)(H,72,91)(H3,62,65,69)/t24-,29+,30-,31-,32-,33+,34+,35+,37-,38-,39+,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50+,56-,57?,58-,59+/m0/s1
InChIKeyPMEHKEQISDYNJF-RQZAYYSUSA-N
MW1389.43 g/mol
LogP-10.64
Rot. Bonds17

About (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

(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 (PubChem CID 10396692) has the molecular formula C61H88N12O25 and a molecular weight of 1389.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10396692
Molecular FormulaC61H88N12O25
Molecular Weight1389.43 g/mol
Exact Mass1388.60
IUPAC Name(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
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](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC(C6CCCCC6)O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O
InChIInChI=1S/C61H88N12O25/c1-24(26-8-4-2-5-9-26)37-53(89)67-29(16-25-12-14-28(15-13-25)93-58-47(85)44(82)49(34(22-76)95-58)98-59-48(86)45(83)50-35(96-59)23-92-57(97-50)27-10-6-3-7-11-27)52(88)71-38(40(78)30-17-65-60(62)69-30)55(91)72-39(54(90)68-31(20-74)51(87)64-19-36(77)70-37)41(79)32-18-66-61(63)73(32)56-46(84)43(81)42(80)33(21-75)94-56/h2,4-5,8-9,12-15,24,27,29-35,37-50,56-59,74-76,78-86H,3,6-7,10-11,16-23H2,1H3,(H2,63,66)(H,64,87)(H,67,89)(H,68,90)(H,70,77)(H,71,88)(H,72,91)(H3,62,65,69)/t24-,29+,30-,31-,32-,33+,34+,35+,37-,38-,39+,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50+,56-,57?,58-,59+/m0/s1
InChIKeyPMEHKEQISDYNJF-RQZAYYSUSA-N
XLogP-10.64
TPSA574.00 Ų
H-Bond Donors21
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.43
LogP ≤ 5-10.64
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1031

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(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]-3-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 87989714
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-[[7,8-dihydroxy-2-(4-methylpent-3-enyl)-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]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 22278236
4-[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-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzoic acid
CID 22278265
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
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-[[2-[3-(4-chlorophenyl)phenyl]-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]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 87195302
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-[[7,8-dihydroxy-2-(3-pyridin-3-ylphenyl)-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]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 22278312
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-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-iodophenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 22278331
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-[5-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-6-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 22278286
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-[[7,8-dihydroxy-2-[3-[(4-nitrophenyl)methoxy]phenyl]-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]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 22278263

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC(C6CCCCC6)O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is PMEHKEQISDYNJF-RQZAYYSUSA-N. The full InChI is InChI=1S/C61H88N12O25/c1-24(26-8-4-2-5-9-26)37-53(89)67-29(16-25-12-14-28(15-13-25)93-58-47(85)44(82)49(34(22-76)95-58)98-59-48(86)45(83)50-35(96-59)23-92-57(97-50)27-10-6-3-7-11-27)52(88)71-38(40(78)30-17-65-60(62)69-30)55(91)72-39(54(90)68-31(20-74)51(87)64-19-36(77)70-37)41(79)32-18-66-61(63)73(32)56-46(84)43(81)42(80)33(21-75)94-56/h2,4-5,8-9,12-15,24,27,29-35,37-50,56-59,74-76,78-86H,3,6-7,10-11,16-23H2,1H3,(H2,63,66)(H,64,87)(H,67,89)(H,68,90)(H,70,77)(H,71,88)(H,72,91)(H3,62,65,69)/t24-,29+,30-,31-,32-,33+,34+,35+,37-,38-,39+,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50+,56-,57?,58-,59+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1389.43 g/mol, XLogP of -10.64, 17 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10396692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).