4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid

C238H421N13O32 — CID 158286053

IUPAC4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2nc3c(ncn3[C@H]3CC(OC(=O)CCC(C)=O)[C@@H](CC)O3)c(=O)[nH]2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)OC(C)=O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OC(=O)CCC(C)=O
InChIInChI=1S/C84H144N6O12.C70H129NO8.C68H127NO7.C16H21N5O5/c1-7-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-61-97-73-65-70(66-74(98-62-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-2)80(73)100-63-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-9-3)83(96)89(6)60-64-99-77(93)59-57-75(92)86-84-87-81-79(82(95)88-84)85-68-90(81)76-67-72(71(10-4)101-76)102-78(94)58-56-69(5)91;1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-75-66-61-65(63-71(5)56-60-77-68(73)54-55-69(74)79-64(4)72)62-67(76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)70(66)78-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3;1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-64-60-63(62-69(4)55-59-75-67(72)54-53-66(70)71)61-65(74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)68(64)76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-3-9-10(26-12(23)5-4-8(2)22)6-11(25-9)21-7-18-13-14(21)19-16(17)20-15(13)24/h65-66,68,71-72,76H,7-64,67H2,1-6H3,(H2,86,87,88,92,95);61-62H,6-60,63H2,1-5H3;60-61H,5-59,62H2,1-4H3,(H,70,71);7,9-11H,3-6H2,1-2H3,(H3,17,19,20,24)/t71-,72?,76-;;;9-,10?,11-/m1..1/s1
InChIKeyGKUJETGRWJTHHZ-CZFBYAIKSA-N
MW3977.05 g/mol
LogP65.63
Rot. Bonds198

About 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid

4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid (PubChem CID 158286053) has the molecular formula C238H421N13O32 and a molecular weight of 3977.05 g/mol. Its IUPAC name is 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid
PubChem CID158286053
Molecular FormulaC238H421N13O32
Molecular Weight3977.05 g/mol
Exact Mass3974.17
IUPAC Name4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2nc3c(ncn3[C@H]3CC(OC(=O)CCC(C)=O)[C@@H](CC)O3)c(=O)[nH]2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)OC(C)=O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OC(=O)CCC(C)=O
InChIInChI=1S/C84H144N6O12.C70H129NO8.C68H127NO7.C16H21N5O5/c1-7-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-61-97-73-65-70(66-74(98-62-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-2)80(73)100-63-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-9-3)83(96)89(6)60-64-99-77(93)59-57-75(92)86-84-87-81-79(82(95)88-84)85-68-90(81)76-67-72(71(10-4)101-76)102-78(94)58-56-69(5)91;1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-75-66-61-65(63-71(5)56-60-77-68(73)54-55-69(74)79-64(4)72)62-67(76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)70(66)78-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3;1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-64-60-63(62-69(4)55-59-75-67(72)54-53-66(70)71)61-65(74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)68(64)76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-3-9-10(26-12(23)5-4-8(2)22)6-11(25-9)21-7-18-13-14(21)19-16(17)20-15(13)24/h65-66,68,71-72,76H,7-64,67H2,1-6H3,(H2,86,87,88,92,95);61-62H,6-60,63H2,1-5H3;60-61H,5-59,62H2,1-4H3,(H,70,71);7,9-11H,3-6H2,1-2H3,(H3,17,19,20,24)/t71-,72?,76-;;;9-,10?,11-/m1..1/s1
InChIKeyGKUJETGRWJTHHZ-CZFBYAIKSA-N
XLogP65.63
TPSA556.89 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds198
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003977.05
LogP ≤ 565.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 140922585
[2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
CID 153328102
[2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
CID 153328103
[2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
CID 153328107
N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333767
[2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 175623527
Instenon
CID 3080653
[1-[acetyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-2,4-dihydroxy-3,3-dimethylbutanamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]undecanamide
CID 54107219
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide
CID 54107220
N-[2-(diethylamino)ethyl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide;10-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]decanamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-3,4,5-trimethoxybenzamide
CID 54484532
N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135980785
N-[9-[(2R,3R,4R,5R)-3-[1-(1,3-dioxoisoindol-2-yl)pentoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136023954

Frequently Asked Questions

What is the IUPAC name of 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid (CID 158286053) is 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2nc3c(ncn3[C@H]3CC(OC(=O)CCC(C)=O)[C@@H](CC)O3)c(=O)[nH]2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)OC(C)=O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OC(=O)CCC(C)=O.
What is the InChIKey of 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid?
The InChIKey is GKUJETGRWJTHHZ-CZFBYAIKSA-N. The full InChI is InChI=1S/C84H144N6O12.C70H129NO8.C68H127NO7.C16H21N5O5/c1-7-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-61-97-73-65-70(66-74(98-62-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-2)80(73)100-63-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-9-3)83(96)89(6)60-64-99-77(93)59-57-75(92)86-84-87-81-79(82(95)88-84)85-68-90(81)76-67-72(71(10-4)101-76)102-78(94)58-56-69(5)91;1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-75-66-61-65(63-71(5)56-60-77-68(73)54-55-69(74)79-64(4)72)62-67(76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)70(66)78-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3;1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-64-60-63(62-69(4)55-59-75-67(72)54-53-66(70)71)61-65(74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)68(64)76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-3-9-10(26-12(23)5-4-8(2)22)6-11(25-9)21-7-18-13-14(21)19-16(17)20-15(13)24/h65-66,68,71-72,76H,7-64,67H2,1-6H3,(H2,86,87,88,92,95);61-62H,6-60,63H2,1-5H3;60-61H,5-59,62H2,1-4H3,(H,70,71);7,9-11H,3-6H2,1-2H3,(H3,17,19,20,24)/t71-,72?,76-;;;9-,10?,11-/m1..1/s1.
What are the key properties of 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid?
4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid has a molecular weight of 3977.05 g/mol, XLogP of 65.63, 198 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-acetyl 1-O-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethyl] butanedioate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate;[(2R,5R)-2-ethyl-5-[2-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 158286053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).