[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate

C70H103NO11 — CID 25108319

IUPAC[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CNC(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C70H103NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-64(72)75-56-62(81-65(73)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)57-79-69-68(78-54-60-45-35-29-36-46-60)67(77-53-59-43-33-28-34-44-59)66(76-52-58-41-31-27-32-42-58)63(82-69)51-71-70(74)80-55-61-47-37-30-38-48-61/h27-38,41-48,62-63,66-69H,3-26,39-40,49-57H2,1-2H3,(H,71,74)/t62-,63-,66-,67+,68-,69+/m1/s1
InChIKeyIOJLFFMEYHTOCN-CFTMLCSXSA-N
MW1134.59 g/mol
LogP16.83
Rot. Bonds47

About [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate

[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate (PubChem CID 25108319) has the molecular formula C70H103NO11 and a molecular weight of 1134.59 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate
PubChem CID25108319
Molecular FormulaC70H103NO11
Molecular Weight1134.59 g/mol
Exact Mass1133.75
IUPAC Name[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CNC(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C70H103NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-64(72)75-56-62(81-65(73)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)57-79-69-68(78-54-60-45-35-29-36-46-60)67(77-53-59-43-33-28-34-44-59)66(76-52-58-41-31-27-32-42-58)63(82-69)51-71-70(74)80-55-61-47-37-30-38-48-61/h27-38,41-48,62-63,66-69H,3-26,39-40,49-57H2,1-2H3,(H,71,74)/t62-,63-,66-,67+,68-,69+/m1/s1
InChIKeyIOJLFFMEYHTOCN-CFTMLCSXSA-N
XLogP16.83
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.59
LogP ≤ 516.83
H-Bond Donors ≤ 51
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'}

Analyze [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate with MolForge

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Related Compounds

[(2S,3S,4S,5R)-6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
CID 87522204
[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
CID 59439985
[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139831257
2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate
CID 59819498
[3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
CID 59439945
[(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)-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)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(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-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10581957

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate (CID 25108319) is [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CNC(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate?
The InChIKey is IOJLFFMEYHTOCN-CFTMLCSXSA-N. The full InChI is InChI=1S/C70H103NO11/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-64(72)75-56-62(81-65(73)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)57-79-69-68(78-54-60-45-35-29-36-46-60)67(77-53-59-43-33-28-34-44-59)66(76-52-58-41-31-27-32-42-58)63(82-69)51-71-70(74)80-55-61-47-37-30-38-48-61/h27-38,41-48,62-63,66-69H,3-26,39-40,49-57H2,1-2H3,(H,71,74)/t62-,63-,66-,67+,68-,69+/m1/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate?
[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate has a molecular weight of 1134.59 g/mol, XLogP of 16.83, 47 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate is sourced from PubChem (CID 25108319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).