[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine

C204H301Cl2F12N15O43S — CID 161265195

IUPAC[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine
SMILESC.CC(=O)CCCCN(CCCCCCCCC(=O)C(F)(F)F)C(=O)C(F)(F)F.CC(=O)CCCCN(CCCN(CCCCC(=O)C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(F)(F)F.CC(=O)NC1[C@H](OCCCCC(=O)CCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC(=O)NC1[C@H](OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CCOC(C)=O.NCCCCCCCCCCCN.NCCCCCCCN(CCCN)C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(Cl)Cl.[2H]CSC
InChIInChI=1S/C83H120N6O24.C36H40F6N2O3.C29H39N3.C18H27F6NO3.C18H29NO9.C11H26N2.C4H8O2.C2H2Cl2O2.C2H6S.CH4/c1-53-74(85-56(4)90)80(111-69(50-105-59(7)93)77(53)108-62(10)96)102-47-27-23-39-68(99)38-22-26-43-88(73(101)41-25-29-49-104-82-76(87-58(6)92)55(3)79(110-64(12)98)71(113-82)52-107-61(9)95)44-31-46-89(83(65-32-16-13-17-33-65,66-34-18-14-19-35-66)67-36-20-15-21-37-67)45-30-42-84-72(100)40-24-28-48-103-81-75(86-57(5)91)54(2)78(109-63(11)97)70(112-81)51-106-60(8)94;1-28(45)16-11-13-24-43(33(47)36(40,41)42)25-15-27-44(26-14-12-23-32(46)35(37,38)39)34(29-17-5-2-6-18-29,30-19-7-3-8-20-30)31-21-9-4-10-22-31;30-22-13-2-1-3-14-24-32(25-15-23-31)29(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28;1-14(26)10-7-9-13-25(16(28)18(22,23)24)12-8-5-3-2-4-6-11-15(27)17(19,20)21;1-10-16(19-11(2)20)18(25-8-6-5-7-15(23)24)28-14(9-26-12(3)21)17(10)27-13(4)22;12-10-8-6-4-2-1-3-5-7-9-11-13;1-3-6-4(2)5;3-1(4)2(5)6;1-3-2;/h13-21,32-37,53-55,69-71,74-82H,22-31,38-52H2,1-12H3,(H,84,100)(H,85,90)(H,86,91)(H,87,92);2-10,17-22H,11-16,23-27H2,1H3;4-12,16-21H,1-3,13-15,22-25,30-31H2;2-13H2,1H3;10,14,16-18H,5-9H2,1-4H3,(H,19,20)(H,23,24);1-13H2;3H2,1-2H3;1H,(H,5,6);1-2H3;1H4/t53-,54-,55-,69?,70?,71?,74?,75?,76?,77-,78-,79-,80-,81-,82-;;;;10-,14?,16?,17-,18-;;;;;/m1...1...../s1/i;;;;;;;;1D;
InChIKeyVDBYGEXQZAIZHX-VSHKWKIRSA-N
MW3983.67 g/mol
LogP32.14
Rot. Bonds116

About [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine

[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine (PubChem CID 161265195) has the molecular formula C204H301Cl2F12N15O43S and a molecular weight of 3983.67 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine.

Molecular Properties

Compound Name[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine
PubChem CID161265195
Molecular FormulaC204H301Cl2F12N15O43S
Molecular Weight3983.67 g/mol
Exact Mass3980.08
IUPAC Name[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine
SMILESC.CC(=O)CCCCN(CCCCCCCCC(=O)C(F)(F)F)C(=O)C(F)(F)F.CC(=O)CCCCN(CCCN(CCCCC(=O)C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(F)(F)F.CC(=O)NC1[C@H](OCCCCC(=O)CCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC(=O)NC1[C@H](OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CCOC(C)=O.NCCCCCCCCCCCN.NCCCCCCCN(CCCN)C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(Cl)Cl.[2H]CSC
InChIInChI=1S/C83H120N6O24.C36H40F6N2O3.C29H39N3.C18H27F6NO3.C18H29NO9.C11H26N2.C4H8O2.C2H2Cl2O2.C2H6S.CH4/c1-53-74(85-56(4)90)80(111-69(50-105-59(7)93)77(53)108-62(10)96)102-47-27-23-39-68(99)38-22-26-43-88(73(101)41-25-29-49-104-82-76(87-58(6)92)55(3)79(110-64(12)98)71(113-82)52-107-61(9)95)44-31-46-89(83(65-32-16-13-17-33-65,66-34-18-14-19-35-66)67-36-20-15-21-37-67)45-30-42-84-72(100)40-24-28-48-103-81-75(86-57(5)91)54(2)78(109-63(11)97)70(112-81)51-106-60(8)94;1-28(45)16-11-13-24-43(33(47)36(40,41)42)25-15-27-44(26-14-12-23-32(46)35(37,38)39)34(29-17-5-2-6-18-29,30-19-7-3-8-20-30)31-21-9-4-10-22-31;30-22-13-2-1-3-14-24-32(25-15-23-31)29(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28;1-14(26)10-7-9-13-25(16(28)18(22,23)24)12-8-5-3-2-4-6-11-15(27)17(19,20)21;1-10-16(19-11(2)20)18(25-8-6-5-7-15(23)24)28-14(9-26-12(3)21)17(10)27-13(4)22;12-10-8-6-4-2-1-3-5-7-9-11-13;1-3-6-4(2)5;3-1(4)2(5)6;1-3-2;/h13-21,32-37,53-55,69-71,74-82H,22-31,38-52H2,1-12H3,(H,84,100)(H,85,90)(H,86,91)(H,87,92);2-10,17-22H,11-16,23-27H2,1H3;4-12,16-21H,1-3,13-15,22-25,30-31H2;2-13H2,1H3;10,14,16-18H,5-9H2,1-4H3,(H,19,20)(H,23,24);1-13H2;3H2,1-2H3;1H,(H,5,6);1-2H3;1H4/t53-,54-,55-,69?,70?,71?,74?,75?,76?,77-,78-,79-,80-,81-,82-;;;;10-,14?,16?,17-,18-;;;;;/m1...1...../s1/i;;;;;;;;1D;
InChIKeyVDBYGEXQZAIZHX-VSHKWKIRSA-N
XLogP32.14
TPSA790.72 Ų
H-Bond Donors11
H-Bond Acceptors49
Rotatable Bonds116
Heavy Atoms277
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003983.67
LogP ≤ 532.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1049

Analyze [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine?
The IUPAC name of [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine (CID 161265195) is [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine.
What is the SMILES notation for [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine?
The canonical SMILES for [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine is C.CC(=O)CCCCN(CCCCCCCCC(=O)C(F)(F)F)C(=O)C(F)(F)F.CC(=O)CCCCN(CCCN(CCCCC(=O)C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(F)(F)F.CC(=O)NC1[C@H](OCCCCC(=O)CCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC(=O)NC1[C@H](OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CCOC(C)=O.NCCCCCCCCCCCN.NCCCCCCCN(CCCN)C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(Cl)Cl.[2H]CSC.
What is the InChIKey of [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine?
The InChIKey is VDBYGEXQZAIZHX-VSHKWKIRSA-N. The full InChI is InChI=1S/C83H120N6O24.C36H40F6N2O3.C29H39N3.C18H27F6NO3.C18H29NO9.C11H26N2.C4H8O2.C2H2Cl2O2.C2H6S.CH4/c1-53-74(85-56(4)90)80(111-69(50-105-59(7)93)77(53)108-62(10)96)102-47-27-23-39-68(99)38-22-26-43-88(73(101)41-25-29-49-104-82-76(87-58(6)92)55(3)79(110-64(12)98)71(113-82)52-107-61(9)95)44-31-46-89(83(65-32-16-13-17-33-65,66-34-18-14-19-35-66)67-36-20-15-21-37-67)45-30-42-84-72(100)40-24-28-48-103-81-75(86-57(5)91)54(2)78(109-63(11)97)70(112-81)51-106-60(8)94;1-28(45)16-11-13-24-43(33(47)36(40,41)42)25-15-27-44(26-14-12-23-32(46)35(37,38)39)34(29-17-5-2-6-18-29,30-19-7-3-8-20-30)31-21-9-4-10-22-31;30-22-13-2-1-3-14-24-32(25-15-23-31)29(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28;1-14(26)10-7-9-13-25(16(28)18(22,23)24)12-8-5-3-2-4-6-11-15(27)17(19,20)21;1-10-16(19-11(2)20)18(25-8-6-5-7-15(23)24)28-14(9-26-12(3)21)17(10)27-13(4)22;12-10-8-6-4-2-1-3-5-7-9-11-13;1-3-6-4(2)5;3-1(4)2(5)6;1-3-2;/h13-21,32-37,53-55,69-71,74-82H,22-31,38-52H2,1-12H3,(H,84,100)(H,85,90)(H,86,91)(H,87,92);2-10,17-22H,11-16,23-27H2,1H3;4-12,16-21H,1-3,13-15,22-25,30-31H2;2-13H2,1H3;10,14,16-18H,5-9H2,1-4H3,(H,19,20)(H,23,24);1-13H2;3H2,1-2H3;1H,(H,5,6);1-2H3;1H4/t53-,54-,55-,69?,70?,71?,74?,75?,76?,77-,78-,79-,80-,81-,82-;;;;10-,14?,16?,17-,18-;;;;;/m1...1...../s1/i;;;;;;;;1D;.
What are the key properties of [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine?
[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine has a molecular weight of 3983.67 g/mol, XLogP of 32.14, 116 rotatable bonds, 11 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;2,2-dichloroacetic acid;ethyl acetate;methane;2,2,2-trifluoro-N-(5-oxohexyl)-N-(10,10,10-trifluoro-9-oxodecyl)acetamide;2,2,2-trifluoro-N-(5-oxohexyl)-N-[3-[(6,6,6-trifluoro-5-oxohexyl)-tritylamino]propyl]acetamide;undecane-1,11-diamine is sourced from PubChem (CID 161265195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).