[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C76H119O22P3 — CID 11147639

IUPAC[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC)OC1[C@H](OCOC)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCOC)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCOC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C76H119O22P3/c1-7-9-11-13-15-17-19-21-23-25-27-29-43-53-69(77)86-59-68(95-70(78)54-44-30-28-26-24-22-20-18-16-14-12-10-8-2)60-94-99(79,85-6)96-74-71(87-61-82-3)75(97-100(80,90-55-64-45-35-31-36-46-64)91-56-65-47-37-32-38-48-65)73(89-63-84-5)76(72(74)88-62-83-4)98-101(81,92-57-66-49-39-33-40-50-66)93-58-67-51-41-34-42-52-67/h31-42,45-52,68,71-76H,7-30,43-44,53-63H2,1-6H3/t68-,71+,72+,73?,74?,75-,76+,99?/m1/s1
InChIKeyQPTKFLYRKZKJBF-BIVMRDOSSA-N
MW1477.69 g/mol
LogP19.40
Rot. Bonds62

About [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 11147639) has the molecular formula C76H119O22P3 and a molecular weight of 1477.69 g/mol. Its IUPAC name is [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID11147639
Molecular FormulaC76H119O22P3
Molecular Weight1477.69 g/mol
Exact Mass1476.74
IUPAC Name[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC)OC1[C@H](OCOC)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCOC)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCOC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C76H119O22P3/c1-7-9-11-13-15-17-19-21-23-25-27-29-43-53-69(77)86-59-68(95-70(78)54-44-30-28-26-24-22-20-18-16-14-12-10-8-2)60-94-99(79,85-6)96-74-71(87-61-82-3)75(97-100(80,90-55-64-45-35-31-36-46-64)91-56-65-47-37-32-38-48-65)73(89-63-84-5)76(72(74)88-62-83-4)98-101(81,92-57-66-49-39-33-40-50-66)93-58-67-51-41-34-42-52-67/h31-42,45-52,68,71-76H,7-30,43-44,53-63H2,1-6H3/t68-,71+,72+,73?,74?,75-,76+,99?/m1/s1
InChIKeyQPTKFLYRKZKJBF-BIVMRDOSSA-N
XLogP19.40
TPSA242.26 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds62
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.69
LogP ≤ 519.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

Analyze [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]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
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(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
[(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
[(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
[(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)-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
(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
CID 158292375
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[[3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-octadecanoyloxypropoxy]-phenylmethoxyphosphoryl]oxy-2-octadecanoyloxypropoxy]-phenylmethoxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 165366184
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(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) is [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC)OC1[C@H](OCOC)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCOC)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCOC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is QPTKFLYRKZKJBF-BIVMRDOSSA-N. The full InChI is InChI=1S/C76H119O22P3/c1-7-9-11-13-15-17-19-21-23-25-27-29-43-53-69(77)86-59-68(95-70(78)54-44-30-28-26-24-22-20-18-16-14-12-10-8-2)60-94-99(79,85-6)96-74-71(87-61-82-3)75(97-100(80,90-55-64-45-35-31-36-46-64)91-56-65-47-37-32-38-48-65)73(89-63-84-5)76(72(74)88-62-83-4)98-101(81,92-57-66-49-39-33-40-50-66)93-58-67-51-41-34-42-52-67/h31-42,45-52,68,71-76H,7-30,43-44,53-63H2,1-6H3/t68-,71+,72+,73?,74?,75-,76+,99?/m1/s1.
What are the key properties of [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1477.69 g/mol, XLogP of 19.40, 62 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 11147639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).