[4-acetamido-5-[16-[2-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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

C304H527N15O65 — CID 159956209

IUPAC[4-acetamido-5-[16-[2-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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)NCCCCCCCCCCCCOC2CC(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)COCC(=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.NCCCCCCCCCCCCO.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/C98H169N5O19.C89H161N5O18.C59H106N2O10.C21H29NO10.C13H21NO3.C12H27NO.C12H14O4/c1-72-75(4)95(101-78(7)104)91(62-85(72)66-120-81(10)107)117-56-45-36-30-24-18-13-15-21-27-33-42-50-88(110)52-59-114-69-98(100-65-90(112)84-48-40-39-41-49-84,70-115-60-53-89(111)51-43-34-28-22-16-14-19-25-31-37-46-57-118-92-63-86(67-121-82(11)108)73(2)76(5)96(92)102-79(8)105)71-116-61-54-94(113)99-55-44-35-29-23-17-20-26-32-38-47-58-119-93-64-87(68-122-83(12)109)74(3)77(6)97(93)103-80(9)106;1-65-68(4)86(92-71(7)95)82(55-77(65)58-110-74(10)98)107-50-42-36-30-24-18-13-15-21-27-33-39-45-80(101)47-53-104-62-89(90,64-106-61-85(103)91-49-41-35-29-23-17-20-26-32-38-44-52-109-84-57-79(60-112-76(12)100)67(3)70(6)88(84)94-73(9)97)63-105-54-48-81(102)46-40-34-28-22-16-14-19-25-31-37-43-51-108-83-56-78(59-111-75(11)99)66(2)69(5)87(83)93-72(8)96;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;13-11-9-7-5-3-1-2-4-6-8-10-12-14;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10/h39-41,48-49,72-77,85-87,91-93,95-97,100H,13-38,42-47,50-71H2,1-12H3,(H,99,113)(H,101,104)(H,102,105)(H,103,106);65-70,77-79,82-84,86-88H,13-64,90H2,1-12H3,(H,91,103)(H,92,95)(H,93,96)(H,94,97);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;14H,1-13H2;1-3,5-6H,4,7-9H2,(H,13,14)
InChIKeyOCTBDKLTHDIEMX-UHFFFAOYSA-N
MW5432.60 g/mol
LogP51.87
Rot. Bonds234

About [4-acetamido-5-[16-[2-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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 159956209) has the molecular formula C304H527N15O65 and a molecular weight of 5432.60 g/mol. Its IUPAC name is [4-acetamido-5-[16-[2-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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 CID159956209
Molecular FormulaC304H527N15O65
Molecular Weight5432.60 g/mol
Exact Mass5428.84
IUPAC Name[4-acetamido-5-[16-[2-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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)NCCCCCCCCCCCCOC2CC(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)COCC(=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.NCCCCCCCCCCCCO.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/C98H169N5O19.C89H161N5O18.C59H106N2O10.C21H29NO10.C13H21NO3.C12H27NO.C12H14O4/c1-72-75(4)95(101-78(7)104)91(62-85(72)66-120-81(10)107)117-56-45-36-30-24-18-13-15-21-27-33-42-50-88(110)52-59-114-69-98(100-65-90(112)84-48-40-39-41-49-84,70-115-60-53-89(111)51-43-34-28-22-16-14-19-25-31-37-46-57-118-92-63-86(67-121-82(11)108)73(2)76(5)96(92)102-79(8)105)71-116-61-54-94(113)99-55-44-35-29-23-17-20-26-32-38-47-58-119-93-64-87(68-122-83(12)109)74(3)77(6)97(93)103-80(9)106;1-65-68(4)86(92-71(7)95)82(55-77(65)58-110-74(10)98)107-50-42-36-30-24-18-13-15-21-27-33-39-45-80(101)47-53-104-62-89(90,64-106-61-85(103)91-49-41-35-29-23-17-20-26-32-38-44-52-109-84-57-79(60-112-76(12)100)67(3)70(6)88(84)94-73(9)97)63-105-54-48-81(102)46-40-34-28-22-16-14-19-25-31-37-43-51-108-83-56-78(59-111-75(11)99)66(2)69(5)87(83)93-72(8)96;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;13-11-9-7-5-3-1-2-4-6-8-10-12-14;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10/h39-41,48-49,72-77,85-87,91-93,95-97,100H,13-38,42-47,50-71H2,1-12H3,(H,99,113)(H,101,104)(H,102,105)(H,103,106);65-70,77-79,82-84,86-88H,13-64,90H2,1-12H3,(H,91,103)(H,92,95)(H,93,96)(H,94,97);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;14H,1-13H2;1-3,5-6H,4,7-9H2,(H,13,14)
InChIKeyOCTBDKLTHDIEMX-UHFFFAOYSA-N
XLogP51.87
TPSA1131.91 Ų
H-Bond Donors22
H-Bond Acceptors67
Rotatable Bonds234
Heavy Atoms384
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005432.60
LogP ≤ 551.87
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1067

Analyze [4-acetamido-5-[16-[2-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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 159956209) is [4-acetamido-5-[16-[2-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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)NCCCCCCCCCCCCOC2CC(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)COCC(=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.NCCCCCCCCCCCCO.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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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 OCTBDKLTHDIEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H169N5O19.C89H161N5O18.C59H106N2O10.C21H29NO10.C13H21NO3.C12H27NO.C12H14O4/c1-72-75(4)95(101-78(7)104)91(62-85(72)66-120-81(10)107)117-56-45-36-30-24-18-13-15-21-27-33-42-50-88(110)52-59-114-69-98(100-65-90(112)84-48-40-39-41-49-84,70-115-60-53-89(111)51-43-34-28-22-16-14-19-25-31-37-46-57-118-92-63-86(67-121-82(11)108)73(2)76(5)96(92)102-79(8)105)71-116-61-54-94(113)99-55-44-35-29-23-17-20-26-32-38-47-58-119-93-64-87(68-122-83(12)109)74(3)77(6)97(93)103-80(9)106;1-65-68(4)86(92-71(7)95)82(55-77(65)58-110-74(10)98)107-50-42-36-30-24-18-13-15-21-27-33-39-45-80(101)47-53-104-62-89(90,64-106-61-85(103)91-49-41-35-29-23-17-20-26-32-38-44-52-109-84-57-79(60-112-76(12)100)67(3)70(6)88(84)94-73(9)97)63-105-54-48-81(102)46-40-34-28-22-16-14-19-25-31-37-43-51-108-83-56-78(59-111-75(11)99)66(2)69(5)87(83)93-72(8)96;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;13-11-9-7-5-3-1-2-4-6-8-10-12-14;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10/h39-41,48-49,72-77,85-87,91-93,95-97,100H,13-38,42-47,50-71H2,1-12H3,(H,99,113)(H,101,104)(H,102,105)(H,103,106);65-70,77-79,82-84,86-88H,13-64,90H2,1-12H3,(H,91,103)(H,92,95)(H,93,96)(H,94,97);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;14H,1-13H2;1-3,5-6H,4,7-9H2,(H,13,14).
What are the key properties of [4-acetamido-5-[16-[2-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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 5432.60 g/mol, XLogP of 51.87, 234 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-[[2-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-2-oxoethoxy]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-[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-(phenacylamino)propoxy]-14-oxohexadecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;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 159956209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).