[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C90H123O19P3 — CID 46176279

IUPAC[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCc1ccccc1)OC1C(O)C(OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C90H123O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-48-64-83(91)97-73-82(106-84(92)65-49-26-24-22-20-18-16-14-12-10-8-6-4-2)74-105-112(96,104-72-81-62-46-33-47-63-81)107-87-85(93)86(98-66-75-50-34-27-35-51-75)89(108-110(94,100-68-77-54-38-29-39-55-77)101-69-78-56-40-30-41-57-78)90(88(87)99-67-76-52-36-28-37-53-76)109-111(95,102-70-79-58-42-31-43-59-79)103-71-80-60-44-32-45-61-80/h27-47,50-63,82,85-90,93H,3-26,48-49,64-74H2,1-2H3/t82-,85?,86?,87?,88?,89?,90?,112?/m0/s1
InChIKeyOIUXCYIPBSYOEC-BBLCGXKRSA-N
MW1601.88 g/mol
LogP23.53
Rot. Bonds61

About [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 46176279) has the molecular formula C90H123O19P3 and a molecular weight of 1601.88 g/mol. Its IUPAC name is [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID46176279
Molecular FormulaC90H123O19P3
Molecular Weight1601.88 g/mol
Exact Mass1600.79
IUPAC Name[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCc1ccccc1)OC1C(O)C(OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C90H123O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-48-64-83(91)97-73-82(106-84(92)65-49-26-24-22-20-18-16-14-12-10-8-6-4-2)74-105-112(96,104-72-81-62-46-33-47-63-81)107-87-85(93)86(98-66-75-50-34-27-35-51-75)89(108-110(94,100-68-77-54-38-29-39-55-77)101-69-78-56-40-30-41-57-78)90(88(87)99-67-76-52-36-28-37-53-76)109-111(95,102-70-79-58-42-31-43-59-79)103-71-80-60-44-32-45-61-80/h27-47,50-63,82,85-90,93H,3-26,48-49,64-74H2,1-2H3/t82-,85?,86?,87?,88?,89?,90?,112?/m0/s1
InChIKeyOIUXCYIPBSYOEC-BBLCGXKRSA-N
XLogP23.53
TPSA225.57 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds61
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001601.88
LogP ≤ 523.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11147639
[(2S)-3-[[(2R,3R,5S,6R)-4-bis(phenylmethoxy)phosphoryloxy-3,5-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 10630365
bis([(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate);[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;[(2R)-3-[[4,5-bis(ethenyl)-2-oxo-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 91267695
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 10820437
[(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 56595179
[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
CID 10953073
[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 23420848
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11029424

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 46176279) is [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCc1ccccc1)OC1C(O)C(OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is OIUXCYIPBSYOEC-BBLCGXKRSA-N. The full InChI is InChI=1S/C90H123O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-48-64-83(91)97-73-82(106-84(92)65-49-26-24-22-20-18-16-14-12-10-8-6-4-2)74-105-112(96,104-72-81-62-46-33-47-63-81)107-87-85(93)86(98-66-75-50-34-27-35-51-75)89(108-110(94,100-68-77-54-38-29-39-55-77)101-69-78-56-40-30-41-57-78)90(88(87)99-67-76-52-36-28-37-53-76)109-111(95,102-70-79-58-42-31-43-59-79)103-71-80-60-44-32-45-61-80/h27-47,50-63,82,85-90,93H,3-26,48-49,64-74H2,1-2H3/t82-,85?,86?,87?,88?,89?,90?,112?/m0/s1.
What are the key properties of [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1601.88 g/mol, XLogP of 23.53, 61 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 46176279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).