[(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate

C92H133O17P — CID 10558486

IUPAC[(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OCc1ccccc1)OC1[C@H](OCOCc2ccccc2)[C@H](OCc2ccc(OC)cc2)C(OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OCOCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C92H133O17P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-43-51-85(93)100-71-84(108-86(94)52-44-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)72-107-110(106-70-77-49-41-36-42-50-77)109-92-90(104-73-98-65-75-45-37-34-38-46-75)88(102-68-79-55-61-82(96-4)62-56-79)87(101-67-78-53-59-81(95-3)60-54-78)89(103-69-80-57-63-83(97-5)64-58-80)91(92)105-74-99-66-76-47-39-35-40-48-76/h34-42,45-50,53-64,84,87-92H,6-33,43-44,51-52,65-74H2,1-5H3/t84-,87?,88-,89+,90-,91-,92?,110?/m1/s1
InChIKeyODHGVBTWSDHCJM-AOGRXDFOSA-N
MW1542.03 g/mol
LogP22.72
Rot. Bonds65

About [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate

[(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate (PubChem CID 10558486) has the molecular formula C92H133O17P and a molecular weight of 1542.03 g/mol. Its IUPAC name is [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate
PubChem CID10558486
Molecular FormulaC92H133O17P
Molecular Weight1542.03 g/mol
Exact Mass1540.93
IUPAC Name[(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OCc1ccccc1)OC1[C@H](OCOCc2ccccc2)[C@H](OCc2ccc(OC)cc2)C(OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OCOCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C92H133O17P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-43-51-85(93)100-71-84(108-86(94)52-44-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)72-107-110(106-70-77-49-41-36-42-50-77)109-92-90(104-73-98-65-75-45-37-34-38-46-75)88(102-68-79-55-61-82(96-4)62-56-79)87(101-67-78-53-59-81(95-3)60-54-78)89(103-69-80-57-63-83(97-5)64-58-80)91(92)105-74-99-66-76-47-39-35-40-48-76/h34-42,45-50,53-64,84,87-92H,6-33,43-44,51-52,65-74H2,1-5H3/t84-,87?,88-,89+,90-,91-,92?,110?/m1/s1
InChIKeyODHGVBTWSDHCJM-AOGRXDFOSA-N
XLogP22.72
TPSA172.59 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds65
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.03
LogP ≤ 522.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate
CID 101231278
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate
CID 162538433
[(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
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
[(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
[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367
[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate
CID 23256289
[(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-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139831257
[2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate
CID 23265721

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate?
The IUPAC name of [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate (CID 10558486) is [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate?
The canonical SMILES for [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OCc1ccccc1)OC1[C@H](OCOCc2ccccc2)[C@H](OCc2ccc(OC)cc2)C(OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OCOCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate?
The InChIKey is ODHGVBTWSDHCJM-AOGRXDFOSA-N. The full InChI is InChI=1S/C92H133O17P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-43-51-85(93)100-71-84(108-86(94)52-44-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)72-107-110(106-70-77-49-41-36-42-50-77)109-92-90(104-73-98-65-75-45-37-34-38-46-75)88(102-68-79-55-61-82(96-4)62-56-79)87(101-67-78-53-59-81(95-3)60-54-78)89(103-69-80-57-63-83(97-5)64-58-80)91(92)105-74-99-66-76-47-39-35-40-48-76/h34-42,45-50,53-64,84,87-92H,6-33,43-44,51-52,65-74H2,1-5H3/t84-,87?,88-,89+,90-,91-,92?,110?/m1/s1.
What are the key properties of [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate?
[(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate has a molecular weight of 1542.03 g/mol, XLogP of 22.72, 65 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate is sourced from PubChem (CID 10558486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).