[4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

C285H489N15O65 — CID 165016099

IUPAC[4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
SMILESCC(=O)NC1C(OCCCCCCCCCCCCCC(=O)CCOCC(COCCC(=O)CCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C.CC(=O)NC1C(OCCCCCCCCCCCCCC(=O)CCOCC(N)(COCCC(=O)CCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(COC(C)=O)C(C)C1C.CC(=O)OCC1CC2OC(C)=NC2C(C)C1C.NCCO.O=C(CCCCCCCCCCCCCO)CCOCC(COCCC(=O)CCCCCCCCCCCCCO)(COCCC(=O)NCCCCCCCCCCCCO)NCC(=O)c1ccccc1.O=C(O)CCCC(=O)OCc1ccccc1.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1
InChIInChI=1S/C90H163N5O18.C88H149N5O19.C59H106N2O10.C21H29NO10.C13H21NO3.C12H14O4.C2H7NO/c1-66-69(4)87(93-72(7)96)83(57-78(66)60-111-75(10)99)108-51-42-36-30-24-18-13-15-21-27-33-39-45-81(102)47-54-105-63-90(91,64-106-55-48-82(103)46-40-34-28-22-16-14-19-25-31-37-43-52-109-84-58-79(61-112-76(11)100)67(2)70(5)88(84)94-73(8)97)65-107-56-49-86(104)92-50-41-35-29-23-17-20-26-32-38-44-53-110-85-59-80(62-113-77(12)101)68(3)71(6)89(85)95-74(9)98;1-62-65(4)85(91-68(7)94)81(52-75(62)56-110-71(10)97)107-46-36-29-25-21-17-13-15-19-23-27-34-40-78(100)42-48-104-59-88(90-55-80(102)74-38-32-31-33-39-74,61-106-50-44-84(103)89-45-51-109-83-54-77(58-112-73(12)99)64(3)67(6)87(83)93-70(9)96)60-105-49-43-79(101)41-35-28-24-20-16-14-18-22-26-30-37-47-108-82-53-76(57-111-72(11)98)63(2)66(5)86(82)92-69(8)95;62-44-33-24-18-12-6-1-3-9-15-21-30-38-55(65)40-47-69-51-59(61-50-57(67)54-36-28-27-29-37-54,52-70-48-41-56(66)39-31-22-16-10-4-2-7-13-19-25-34-45-63)53-71-49-42-58(68)60-43-32-23-17-11-5-8-14-20-26-35-46-64;23-17(16-4-2-1-3-5-16)12-22-21(13-30-9-6-18(24)25,14-31-10-7-19(26)27)15-32-11-8-20(28)29;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10;3-1-2-4/h66-71,78-80,83-85,87-89H,13-65,91H2,1-12H3,(H,92,104)(H,93,96)(H,94,97)(H,95,98);31-33,38-39,62-67,75-77,81-83,85-87,90H,13-30,34-37,40-61H2,1-12H3,(H,89,103)(H,91,94)(H,92,95)(H,93,96);27-29,36-37,61-64H,1-26,30-35,38-53H2,(H,60,68);1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);7-8,11-13H,5-6H2,1-4H3;1-3,5-6H,4,7-9H2,(H,13,14);4H,1-3H2
InChIKeyKLEUFSAZOONOJC-UHFFFAOYSA-N
MW5166.09 g/mol
LogP44.46
Rot. Bonds215

About [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

[4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (PubChem CID 165016099) has the molecular formula C285H489N15O65 and a molecular weight of 5166.09 g/mol. Its IUPAC name is [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate.

Molecular Properties

Compound Name[4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
PubChem CID165016099
Molecular FormulaC285H489N15O65
Molecular Weight5166.09 g/mol
Exact Mass5162.54
IUPAC Name[4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
SMILESCC(=O)NC1C(OCCCCCCCCCCCCCC(=O)CCOCC(COCCC(=O)CCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C.CC(=O)NC1C(OCCCCCCCCCCCCCC(=O)CCOCC(N)(COCCC(=O)CCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(COC(C)=O)C(C)C1C.CC(=O)OCC1CC2OC(C)=NC2C(C)C1C.NCCO.O=C(CCCCCCCCCCCCCO)CCOCC(COCCC(=O)CCCCCCCCCCCCCO)(COCCC(=O)NCCCCCCCCCCCCO)NCC(=O)c1ccccc1.O=C(O)CCCC(=O)OCc1ccccc1.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1
InChIInChI=1S/C90H163N5O18.C88H149N5O19.C59H106N2O10.C21H29NO10.C13H21NO3.C12H14O4.C2H7NO/c1-66-69(4)87(93-72(7)96)83(57-78(66)60-111-75(10)99)108-51-42-36-30-24-18-13-15-21-27-33-39-45-81(102)47-54-105-63-90(91,64-106-55-48-82(103)46-40-34-28-22-16-14-19-25-31-37-43-52-109-84-58-79(61-112-76(11)100)67(2)70(5)88(84)94-73(8)97)65-107-56-49-86(104)92-50-41-35-29-23-17-20-26-32-38-44-53-110-85-59-80(62-113-77(12)101)68(3)71(6)89(85)95-74(9)98;1-62-65(4)85(91-68(7)94)81(52-75(62)56-110-71(10)97)107-46-36-29-25-21-17-13-15-19-23-27-34-40-78(100)42-48-104-59-88(90-55-80(102)74-38-32-31-33-39-74,61-106-50-44-84(103)89-45-51-109-83-54-77(58-112-73(12)99)64(3)67(6)87(83)93-70(9)96)60-105-49-43-79(101)41-35-28-24-20-16-14-18-22-26-30-37-47-108-82-53-76(57-111-72(11)98)63(2)66(5)86(82)92-69(8)95;62-44-33-24-18-12-6-1-3-9-15-21-30-38-55(65)40-47-69-51-59(61-50-57(67)54-36-28-27-29-37-54,52-70-48-41-56(66)39-31-22-16-10-4-2-7-13-19-25-34-45-63)53-71-49-42-58(68)60-43-32-23-17-11-5-8-14-20-26-35-46-64;23-17(16-4-2-1-3-5-16)12-22-21(13-30-9-6-18(24)25,14-31-10-7-19(26)27)15-32-11-8-20(28)29;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10;3-1-2-4/h66-71,78-80,83-85,87-89H,13-65,91H2,1-12H3,(H,92,104)(H,93,96)(H,94,97)(H,95,98);31-33,38-39,62-67,75-77,81-83,85-87,90H,13-30,34-37,40-61H2,1-12H3,(H,89,103)(H,91,94)(H,92,95)(H,93,96);27-29,36-37,61-64H,1-26,30-35,38-53H2,(H,60,68);1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);7-8,11-13H,5-6H2,1-4H3;1-3,5-6H,4,7-9H2,(H,13,14);4H,1-3H2
InChIKeyKLEUFSAZOONOJC-UHFFFAOYSA-N
XLogP44.46
TPSA1131.91 Ų
H-Bond Donors22
H-Bond Acceptors67
Rotatable Bonds215
Heavy Atoms365
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005166.09
LogP ≤ 544.46
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1067

Analyze [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The IUPAC name of [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (CID 165016099) is [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate.
What is the SMILES notation for [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The canonical SMILES for [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is CC(=O)NC1C(OCCCCCCCCCCCCCC(=O)CCOCC(COCCC(=O)CCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C.CC(=O)NC1C(OCCCCCCCCCCCCCC(=O)CCOCC(N)(COCCC(=O)CCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(COC(C)=O)C(C)C1C.CC(=O)OCC1CC2OC(C)=NC2C(C)C1C.NCCO.O=C(CCCCCCCCCCCCCO)CCOCC(COCCC(=O)CCCCCCCCCCCCCO)(COCCC(=O)NCCCCCCCCCCCCO)NCC(=O)c1ccccc1.O=C(O)CCCC(=O)OCc1ccccc1.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1.
What is the InChIKey of [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The InChIKey is KLEUFSAZOONOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H163N5O18.C88H149N5O19.C59H106N2O10.C21H29NO10.C13H21NO3.C12H14O4.C2H7NO/c1-66-69(4)87(93-72(7)96)83(57-78(66)60-111-75(10)99)108-51-42-36-30-24-18-13-15-21-27-33-39-45-81(102)47-54-105-63-90(91,64-106-55-48-82(103)46-40-34-28-22-16-14-19-25-31-37-43-52-109-84-58-79(61-112-76(11)100)67(2)70(5)88(84)94-73(8)97)65-107-56-49-86(104)92-50-41-35-29-23-17-20-26-32-38-44-53-110-85-59-80(62-113-77(12)101)68(3)71(6)89(85)95-74(9)98;1-62-65(4)85(91-68(7)94)81(52-75(62)56-110-71(10)97)107-46-36-29-25-21-17-13-15-19-23-27-34-40-78(100)42-48-104-59-88(90-55-80(102)74-38-32-31-33-39-74,61-106-50-44-84(103)89-45-51-109-83-54-77(58-112-73(12)99)64(3)67(6)87(83)93-70(9)96)60-105-49-43-79(101)41-35-28-24-20-16-14-18-22-26-30-37-47-108-82-53-76(57-111-72(11)98)63(2)66(5)86(82)92-69(8)95;62-44-33-24-18-12-6-1-3-9-15-21-30-38-55(65)40-47-69-51-59(61-50-57(67)54-36-28-27-29-37-54,52-70-48-41-56(66)39-31-22-16-10-4-2-7-13-19-25-34-45-63)53-71-49-42-58(68)60-43-32-23-17-11-5-8-14-20-26-35-46-64;23-17(16-4-2-1-3-5-16)12-22-21(13-30-9-6-18(24)25,14-31-10-7-19(26)27)15-32-11-8-20(28)29;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10;3-1-2-4/h66-71,78-80,83-85,87-89H,13-65,91H2,1-12H3,(H,92,104)(H,93,96)(H,94,97)(H,95,98);31-33,38-39,62-67,75-77,81-83,85-87,90H,13-30,34-37,40-61H2,1-12H3,(H,89,103)(H,91,94)(H,92,95)(H,93,96);27-29,36-37,61-64H,1-26,30-35,38-53H2,(H,60,68);1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);7-8,11-13H,5-6H2,1-4H3;1-3,5-6H,4,7-9H2,(H,13,14);4H,1-3H2.
What are the key properties of [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
[4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate has a molecular weight of 5166.09 g/mol, XLogP of 44.46, 215 rotatable bonds, 22 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-5-[16-[2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-aminopropoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[16-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[16-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexadecoxy]-2-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-(16-hydroxy-3-oxohexadecoxy)-2-[(16-hydroxy-3-oxohexadecoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is sourced from PubChem (CID 165016099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).