[(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

C93H180N4O15P2 — CID 59040582

IUPAC[(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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)CCCCCCCCCCC)[C@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C93H180N4O15P2/c1-7-13-19-25-31-37-41-43-47-51-55-61-67-73-87(111-91(100)77-71-65-59-49-35-29-23-17-11-5)85(96-89(98)75-69-63-57-53-45-39-33-27-21-15-9-3)83-109-113(103,104)107-81-79-94-93(102)95-80-82-108-114(105,106)110-84-86(97-90(99)76-70-64-58-54-46-40-34-28-22-16-10-4)88(112-92(101)78-72-66-60-50-36-30-24-18-12-6)74-68-62-56-52-48-44-42-38-32-26-20-14-8-2/h67-68,73-74,85-88H,7-66,69-72,75-84H2,1-6H3,(H,96,98)(H,97,99)(H,103,104)(H,105,106)(H2,94,95,102)/b73-67+,74-68+/t85-,86-,87+,88+/m0/s1
InChIKeyYFCCXVBIICJFPM-QFKBWSBDSA-N
MW1656.42 g/mol
LogP27.10
Rot. Bonds90

About [(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

[(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 (PubChem CID 59040582) has the molecular formula C93H180N4O15P2 and a molecular weight of 1656.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59040582
Molecular FormulaC93H180N4O15P2
Molecular Weight1656.42 g/mol
Exact Mass1655.29
IUPAC Name[(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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)CCCCCCCCCCC)[C@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C93H180N4O15P2/c1-7-13-19-25-31-37-41-43-47-51-55-61-67-73-87(111-91(100)77-71-65-59-49-35-29-23-17-11-5)85(96-89(98)75-69-63-57-53-45-39-33-27-21-15-9-3)83-109-113(103,104)107-81-79-94-93(102)95-80-82-108-114(105,106)110-84-86(97-90(99)76-70-64-58-54-46-40-34-28-22-16-10-4)88(112-92(101)78-72-66-60-50-36-30-24-18-12-6)74-68-62-56-52-48-44-42-38-32-26-20-14-8-2/h67-68,73-74,85-88H,7-66,69-72,75-84H2,1-6H3,(H,96,98)(H,97,99)(H,103,104)(H,105,106)(H2,94,95,102)/b73-67+,74-68+/t85-,86-,87+,88+/m0/s1
InChIKeyYFCCXVBIICJFPM-QFKBWSBDSA-N
XLogP27.10
TPSA263.45 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds90
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001656.42
LogP ≤ 527.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164500302
2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164500454
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-[[(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-[[(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
2-[hydroxy-[(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164508719
2-[[(Z)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[[(18Z,21Z,24Z)-triaconta-18,21,24-trienoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164506683
2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164507647
2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164505529
2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164503315

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)CCCCCCCCCCC)[C@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is YFCCXVBIICJFPM-QFKBWSBDSA-N. The full InChI is InChI=1S/C93H180N4O15P2/c1-7-13-19-25-31-37-41-43-47-51-55-61-67-73-87(111-91(100)77-71-65-59-49-35-29-23-17-11-5)85(96-89(98)75-69-63-57-53-45-39-33-27-21-15-9-3)83-109-113(103,104)107-81-79-94-93(102)95-80-82-108-114(105,106)110-84-86(97-90(99)76-70-64-58-54-46-40-34-28-22-16-10-4)88(112-92(101)78-72-66-60-50-36-30-24-18-12-6)74-68-62-56-52-48-44-42-38-32-26-20-14-8-2/h67-68,73-74,85-88H,7-66,69-72,75-84H2,1-6H3,(H,96,98)(H,97,99)(H,103,104)(H,105,106)(H2,94,95,102)/b73-67+,74-68+/t85-,86-,87+,88+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1656.42 g/mol, XLogP of 27.10, 90 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59040582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).