bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate

C129H236N12O45P6 — CID 90703742

IUPACbis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate
SMILESC=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O.CCCCCCCCC/C=C/C(OC(C)=O)C(COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)NC(C)=O.CCCCCCCCC/C=C/C(OC(C)=O)C(COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)NC(C)=O
InChIInChI=1S/C47H84N4O15P2.2C41H76N4O15P2/c1-9-13-15-17-19-21-23-25-27-29-45(65-41(7)54)43(50-39(5)52)37-63-67(57,59-33-11-3)61-35-31-48-47(56)49-32-36-62-68(58,60-34-12-4)64-38-44(51-40(6)53)46(66-42(8)55)30-28-26-24-22-20-18-16-14-10-2;2*1-7-9-11-13-15-17-19-21-23-25-39(59-35(5)48)37(44-33(3)46)31-57-61(51,52)55-29-27-42-41(50)43-28-30-56-62(53,54)58-32-38(45-34(4)47)40(60-36(6)49)26-24-22-20-18-16-14-12-10-8-2/h11-12,27-30,43-46H,3-4,9-10,13-26,31-38H2,1-2,5-8H3,(H,50,52)(H,51,53)(H2,48,49,56);2*23-26,37-40H,7-22,27-32H2,1-6H3,(H,44,46)(H,45,47)(H,51,52)(H,53,54)(H2,42,43,50)/b29-27+,30-28+;2*25-23+,26-24+
InChIKeyVYVGYKWFNHZKFD-IAXSIRLQSA-N
MW2861.19 g/mol
LogP22.88
Rot. Bonds120

About bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate

bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate (PubChem CID 90703742) has the molecular formula C129H236N12O45P6 and a molecular weight of 2861.19 g/mol. Its IUPAC name is bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate.

Molecular Properties

Compound Namebis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate
PubChem CID90703742
Molecular FormulaC129H236N12O45P6
Molecular Weight2861.19 g/mol
Exact Mass2859.50
IUPAC Namebis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate
SMILESC=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O.CCCCCCCCC/C=C/C(OC(C)=O)C(COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)NC(C)=O.CCCCCCCCC/C=C/C(OC(C)=O)C(COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)NC(C)=O
InChIInChI=1S/C47H84N4O15P2.2C41H76N4O15P2/c1-9-13-15-17-19-21-23-25-27-29-45(65-41(7)54)43(50-39(5)52)37-63-67(57,59-33-11-3)61-35-31-48-47(56)49-32-36-62-68(58,60-34-12-4)64-38-44(51-40(6)53)46(66-42(8)55)30-28-26-24-22-20-18-16-14-10-2;2*1-7-9-11-13-15-17-19-21-23-25-39(59-35(5)48)37(44-33(3)46)31-57-61(51,52)55-29-27-42-41(50)43-28-30-56-62(53,54)58-32-38(45-34(4)47)40(60-36(6)49)26-24-22-20-18-16-14-12-10-8-2/h11-12,27-30,43-46H,3-4,9-10,13-26,31-38H2,1-2,5-8H3,(H,50,52)(H,51,53)(H2,48,49,56);2*23-26,37-40H,7-22,27-32H2,1-6H3,(H,44,46)(H,45,47)(H,51,52)(H,53,54)(H2,42,43,50)/b29-27+,30-28+;2*25-23+,26-24+
InChIKeyVYVGYKWFNHZKFD-IAXSIRLQSA-N
XLogP22.88
TPSA768.35 Ų
H-Bond Donors16
H-Bond Acceptors41
Rotatable Bonds120
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002861.19
LogP ≤ 522.88
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate with MolForge

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Related Compounds

[(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate
CID 59889543
[(E,2S,3R)-1-[2-[2-[[(E,2S,3R)-3-dodecanoyloxy-2-(tetradecanoylamino)octadec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)octadec-4-en-3-yl] dodecanoate
CID 59040582
[(2R,3S)-3-acetamido-4-[2-[2-[[(2S,3R)-2-acetamido-3-acetyloxybutoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[prop-2-enoxy(propoxy)phosphoryl]oxybutan-2-yl] acetate
CID 91288199
[(E,2S,3R)-1-[2-[2-[[(E,2S,3R)-3-dodecanoyloxy-2-(tetradecanoylamino)octadec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(1-hydroxytetradecylamino)octadec-4-en-3-yl] dodecanoate
CID 59889551
[3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate
CID 59889545
disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate
CID 158320452
disodium;[(2R)-1-[(3R)-3-heptylhexadecoxy]-3-[2-[2-[[(2R)-3-[(3R)-3-heptylhexadecoxy]-2-tetradecanoylazanidylpropoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]-tetradecanoylazanide;2-[2-[[(2R)-3-[(3R)-3-heptylhexadecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-heptylhexadecoxy]-2-(tetradecanoylamino)propyl] prop-2-enyl phosphate
CID 159971762
2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164500302
2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164506748
2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164505730
2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164506299
2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164503447

Frequently Asked Questions

What is the IUPAC name of bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate?
The IUPAC name of bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate (CID 90703742) is bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate.
What is the SMILES notation for bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate?
The canonical SMILES for bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate is C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O.CCCCCCCCC/C=C/C(OC(C)=O)C(COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)NC(C)=O.CCCCCCCCC/C=C/C(OC(C)=O)C(COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(NC(C)=O)C(/C=C/CCCCCCCCC)OC(C)=O)NC(C)=O.
What is the InChIKey of bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate?
The InChIKey is VYVGYKWFNHZKFD-IAXSIRLQSA-N. The full InChI is InChI=1S/C47H84N4O15P2.2C41H76N4O15P2/c1-9-13-15-17-19-21-23-25-27-29-45(65-41(7)54)43(50-39(5)52)37-63-67(57,59-33-11-3)61-35-31-48-47(56)49-32-36-62-68(58,60-34-12-4)64-38-44(51-40(6)53)46(66-42(8)55)30-28-26-24-22-20-18-16-14-10-2;2*1-7-9-11-13-15-17-19-21-23-25-39(59-35(5)48)37(44-33(3)46)31-57-61(51,52)55-29-27-42-41(50)43-28-30-56-62(53,54)58-32-38(45-34(4)47)40(60-36(6)49)26-24-22-20-18-16-14-12-10-8-2/h11-12,27-30,43-46H,3-4,9-10,13-26,31-38H2,1-2,5-8H3,(H,50,52)(H,51,53)(H2,48,49,56);2*23-26,37-40H,7-22,27-32H2,1-6H3,(H,44,46)(H,45,47)(H,51,52)(H,53,54)(H2,42,43,50)/b29-27+,30-28+;2*25-23+,26-24+.
What are the key properties of bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate?
bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate has a molecular weight of 2861.19 g/mol, XLogP of 22.88, 120 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate is sourced from PubChem (CID 90703742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).