[(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

C88H123NO18P2 — CID 10630365

IUPAC[(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
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCCC#N)OC1[C@H](OCOCc2ccccc2)[C@H](OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCOCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C88H123NO18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-45-60-81(90)96-70-80(105-82(91)61-46-26-24-22-20-18-16-14-12-10-8-6-4-2)71-104-108(92,101-63-47-62-89)106-88-85(99-72-94-64-74-48-33-27-34-49-74)83(97-66-76-52-37-29-38-53-76)87(107-109(93,102-68-78-56-41-31-42-57-78)103-69-79-58-43-32-44-59-79)84(98-67-77-54-39-30-40-55-77)86(88)100-73-95-65-75-50-35-28-36-51-75/h27-44,48-59,80,83-88H,3-26,45-47,60-61,63-73H2,1-2H3/t80-,83-,84+,85+,86+,87?,88?,108?/m0/s1
InChIKeyARVUHXJOXUVRIU-YEHOAPLPSA-N
MW1544.89 g/mol
LogP22.07
Rot. Bonds63

About [(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

[(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 (PubChem CID 10630365) has the molecular formula C88H123NO18P2 and a molecular weight of 1544.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10630365
Molecular FormulaC88H123NO18P2
Molecular Weight1544.89 g/mol
Exact Mass1543.82
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCCC#N)OC1[C@H](OCOCc2ccccc2)[C@H](OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCOCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C88H123NO18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-45-60-81(90)96-70-80(105-82(91)61-46-26-24-22-20-18-16-14-12-10-8-6-4-2)71-104-108(92,101-63-47-62-89)106-88-85(99-72-94-64-74-48-33-27-34-49-74)83(97-66-76-52-37-29-38-53-76)87(107-109(93,102-68-78-56-41-31-42-57-78)103-69-79-58-43-32-44-59-79)84(98-67-77-54-39-30-40-55-77)86(88)100-73-95-65-75-50-35-28-36-51-75/h27-44,48-59,80,83-88H,3-26,45-47,60-61,63-73H2,1-2H3/t80-,83-,84+,85+,86+,87?,88?,108?/m0/s1
InChIKeyARVUHXJOXUVRIU-YEHOAPLPSA-N
XLogP22.07
TPSA221.29 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds63
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.89
LogP ≤ 522.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 [(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 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-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11147639
[(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-[[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
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 56595436
[(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-[2-bromoethoxy(phenylmethoxy)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10677736
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCCC#N)OC1[C@H](OCOCc2ccccc2)[C@H](OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCOCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is ARVUHXJOXUVRIU-YEHOAPLPSA-N. The full InChI is InChI=1S/C88H123NO18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-45-60-81(90)96-70-80(105-82(91)61-46-26-24-22-20-18-16-14-12-10-8-6-4-2)71-104-108(92,101-63-47-62-89)106-88-85(99-72-94-64-74-48-33-27-34-49-74)83(97-66-76-52-37-29-38-53-76)87(107-109(93,102-68-78-56-41-31-42-57-78)103-69-79-58-43-32-44-59-79)84(98-67-77-54-39-30-40-55-77)86(88)100-73-95-65-75-50-35-28-36-51-75/h27-44,48-59,80,83-88H,3-26,45-47,60-61,63-73H2,1-2H3/t80-,83-,84+,85+,86+,87?,88?,108?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1544.89 g/mol, XLogP of 22.07, 63 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10630365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).