[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C59H97N2O12P — CID 172948556

IUPAC[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H97N2O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-56(62)69-47-50(73-57(63)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-72-74(66,67)71-46-44-61-58(64)68-45-43-60-59(65)70-49-55-53-39-35-33-37-51(53)52-38-34-36-40-54(52)55/h33-40,50,55H,3-32,41-49H2,1-2H3,(H,60,65)(H,61,64)(H,66,67)/t50-/m1/s1
InChIKeyJIVRFLCVAOGIEX-VCZQVZGSSA-N
MW1057.40 g/mol
LogP15.36
Rot. Bonds47

About [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 172948556) has the molecular formula C59H97N2O12P and a molecular weight of 1057.40 g/mol. Its IUPAC name is [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID172948556
Molecular FormulaC59H97N2O12P
Molecular Weight1057.40 g/mol
Exact Mass1056.68
IUPAC Name[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H97N2O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-56(62)69-47-50(73-57(63)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-72-74(66,67)71-46-44-61-58(64)68-45-43-60-59(65)70-49-55-53-39-35-33-37-51(53)52-38-34-36-40-54(52)55/h33-40,50,55H,3-32,41-49H2,1-2H3,(H,60,65)(H,61,64)(H,66,67)/t50-/m1/s1
InChIKeyJIVRFLCVAOGIEX-VCZQVZGSSA-N
XLogP15.36
TPSA185.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.40
LogP ≤ 515.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062
[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane
CID 172872940
[3-[hydroxy-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 118148239
[(2R)-3-[hydroxy-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 118698114
3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid
CID 172946180
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88878405
[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate
CID 89428020
[(2R)-1-dodecanoyloxy-3-[2-[3-[[3-[2-[[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 15895498
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] heptacosanoate
CID 138132152

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 172948556) is [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is JIVRFLCVAOGIEX-VCZQVZGSSA-N. The full InChI is InChI=1S/C59H97N2O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-56(62)69-47-50(73-57(63)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-72-74(66,67)71-46-44-61-58(64)68-45-43-60-59(65)70-49-55-53-39-35-33-37-51(53)52-38-34-36-40-54(52)55/h33-40,50,55H,3-32,41-49H2,1-2H3,(H,60,65)(H,61,64)(H,66,67)/t50-/m1/s1.
What are the key properties of [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1057.40 g/mol, XLogP of 15.36, 47 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 172948556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).