[(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate

C221H424N12O53P6 — CID 158033108

IUPAC[(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
SMILESC=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@H](N)COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC[C@H](N)COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C89H168N4O19P2.C71H136N4O19P2.C61H120N4O15P2/c1-9-17-23-29-33-37-41-47-51-57-81(94)73-85(96)92-79(75-103-69-63-83(59-53-45-27-21-13-5)111-87(98)61-55-49-43-39-35-31-25-19-11-3)77-109-113(101,105-67-15-7)107-71-65-90-89(100)91-66-72-108-114(102,106-68-16-8)110-78-80(93-86(97)74-82(95)58-52-48-42-38-34-30-24-18-10-2)76-104-70-64-84(60-54-46-28-22-14-6)112-88(99)62-56-50-44-40-36-32-26-20-12-4;1-13-19-23-27-29-31-33-37-41-45-65(76)91-63(43-39-35-25-21-15-3)47-53-83-57-61(74-68(79)93-70(7,8)9)59-89-95(81,85-51-17-5)87-55-49-72-67(78)73-50-56-88-96(82,86-52-18-6)90-60-62(75-69(80)94-71(10,11)12)58-84-54-48-64(44-40-36-26-22-16-4)92-66(77)46-42-38-34-32-30-28-24-20-14-2;1-7-13-17-21-23-25-27-31-35-39-59(66)79-57(37-33-29-19-15-9-3)41-47-71-51-55(62)53-77-81(69,73-45-11-5)75-49-43-64-61(68)65-44-50-76-82(70,74-46-12-6)78-54-56(63)52-72-48-42-58(38-34-30-20-16-10-4)80-60(67)40-36-32-28-26-24-22-18-14-8-2/h15-16,79-80,83-84H,7-14,17-78H2,1-6H3,(H,92,96)(H,93,97)(H2,90,91,100);17-18,61-64H,5-6,13-16,19-60H2,1-4,7-12H3,(H,74,79)(H,75,80)(H2,72,73,78);11-12,55-58H,5-10,13-54,62-63H2,1-4H3,(H2,64,65,68)/t79-,80-,83-,84-,113?,114?;61-,62-,63-,64-,95?,96?;55-,56-,57-,58-,81?,82?/m111/s1
InChIKeyFHKPCJOUCZTXHG-RIBPJWQRSA-N
MW4283.70 g/mol
LogP55.69
Rot. Bonds220

About [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate (PubChem CID 158033108) has the molecular formula C221H424N12O53P6 and a molecular weight of 4283.70 g/mol. Its IUPAC name is [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
PubChem CID158033108
Molecular FormulaC221H424N12O53P6
Molecular Weight4283.70 g/mol
Exact Mass4280.93
IUPAC Name[(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
SMILESC=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@H](N)COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC[C@H](N)COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C89H168N4O19P2.C71H136N4O19P2.C61H120N4O15P2/c1-9-17-23-29-33-37-41-47-51-57-81(94)73-85(96)92-79(75-103-69-63-83(59-53-45-27-21-13-5)111-87(98)61-55-49-43-39-35-31-25-19-11-3)77-109-113(101,105-67-15-7)107-71-65-90-89(100)91-66-72-108-114(102,106-68-16-8)110-78-80(93-86(97)74-82(95)58-52-48-42-38-34-30-24-18-10-2)76-104-70-64-84(60-54-46-28-22-14-6)112-88(99)62-56-50-44-40-36-32-26-20-12-4;1-13-19-23-27-29-31-33-37-41-45-65(76)91-63(43-39-35-25-21-15-3)47-53-83-57-61(74-68(79)93-70(7,8)9)59-89-95(81,85-51-17-5)87-55-49-72-67(78)73-50-56-88-96(82,86-52-18-6)90-60-62(75-69(80)94-71(10,11)12)58-84-54-48-64(44-40-36-26-22-16-4)92-66(77)46-42-38-34-32-30-28-24-20-14-2;1-7-13-17-21-23-25-27-31-35-39-59(66)79-57(37-33-29-19-15-9-3)41-47-71-51-55(62)53-77-81(69,73-45-11-5)75-49-43-64-61(68)65-44-50-76-82(70,74-46-12-6)78-54-56(63)52-72-48-42-58(38-34-30-20-16-10-4)80-60(67)40-36-32-28-26-24-22-18-14-8-2/h15-16,79-80,83-84H,7-14,17-78H2,1-6H3,(H,92,96)(H,93,97)(H2,90,91,100);17-18,61-64H,5-6,13-16,19-60H2,1-4,7-12H3,(H,74,79)(H,75,80)(H2,72,73,78);11-12,55-58H,5-10,13-54,62-63H2,1-4H3,(H2,64,65,68)/t79-,80-,83-,84-,113?,114?;61-,62-,63-,64-,95?,96?;55-,56-,57-,58-,81?,82?/m111/s1
InChIKeyFHKPCJOUCZTXHG-RIBPJWQRSA-N
XLogP55.69
TPSA826.17 Ų
H-Bond Donors12
H-Bond Acceptors55
Rotatable Bonds220
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004283.70
LogP ≤ 555.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1055

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 89171811
[(2R)-1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-tetradecanoyloxypropoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate;[(2R)-1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 161232625
disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 159032433
[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 161451388
[(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 59055100
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 88533098
[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate
CID 162063538
disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635402
[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate
CID 162140751
[(3R)-1-[(2R)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 11528310
[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate
CID 90250242
disodium;1-[(2R)-3-[2-[2-[[(2R)-3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl dodecanoate;hydride
CID 160697749

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate (CID 158033108) is [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate is C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@H](N)COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC[C@H](N)COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate?
The InChIKey is FHKPCJOUCZTXHG-RIBPJWQRSA-N. The full InChI is InChI=1S/C89H168N4O19P2.C71H136N4O19P2.C61H120N4O15P2/c1-9-17-23-29-33-37-41-47-51-57-81(94)73-85(96)92-79(75-103-69-63-83(59-53-45-27-21-13-5)111-87(98)61-55-49-43-39-35-31-25-19-11-3)77-109-113(101,105-67-15-7)107-71-65-90-89(100)91-66-72-108-114(102,106-68-16-8)110-78-80(93-86(97)74-82(95)58-52-48-42-38-34-30-24-18-10-2)76-104-70-64-84(60-54-46-28-22-14-6)112-88(99)62-56-50-44-40-36-32-26-20-12-4;1-13-19-23-27-29-31-33-37-41-45-65(76)91-63(43-39-35-25-21-15-3)47-53-83-57-61(74-68(79)93-70(7,8)9)59-89-95(81,85-51-17-5)87-55-49-72-67(78)73-50-56-88-96(82,86-52-18-6)90-60-62(75-69(80)94-71(10,11)12)58-84-54-48-64(44-40-36-26-22-16-4)92-66(77)46-42-38-34-32-30-28-24-20-14-2;1-7-13-17-21-23-25-27-31-35-39-59(66)79-57(37-33-29-19-15-9-3)41-47-71-51-55(62)53-77-81(69,73-45-11-5)75-49-43-64-61(68)65-44-50-76-82(70,74-46-12-6)78-54-56(63)52-72-48-42-58(38-34-30-20-16-10-4)80-60(67)40-36-32-28-26-24-22-18-14-8-2/h15-16,79-80,83-84H,7-14,17-78H2,1-6H3,(H,92,96)(H,93,97)(H2,90,91,100);17-18,61-64H,5-6,13-16,19-60H2,1-4,7-12H3,(H,74,79)(H,75,80)(H2,72,73,78);11-12,55-58H,5-10,13-54,62-63H2,1-4H3,(H2,64,65,68)/t79-,80-,83-,84-,113?,114?;61-,62-,63-,64-,95?,96?;55-,56-,57-,58-,81?,82?/m111/s1.
What are the key properties of [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate?
[(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate has a molecular weight of 4283.70 g/mol, XLogP of 55.69, 220 rotatable bonds, 12 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 158033108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).