[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid

C70H109NO15S — CID 59439985

IUPAC[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(OC(=O)CCNC(=O)OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H109NO15S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40-48-63(72)79-55-61(84-64(73)49-41-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-82-69-68(81-53-59-44-36-32-37-45-59)67(80-52-58-42-34-31-35-43-58)66(62(85-69)57-87(76,77)78)86-65(74)50-51-71-70(75)83-54-60-46-38-33-39-47-60/h31-39,42-47,61-62,66-69H,3-30,40-41,48-57H2,1-2H3,(H,71,75)(H,76,77,78)
InChIKeySJUGWRVHINXQTK-UHFFFAOYSA-N
MW1236.70 g/mol
LogP15.99
Rot. Bonds52

About [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid

[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid (PubChem CID 59439985) has the molecular formula C70H109NO15S and a molecular weight of 1236.70 g/mol. Its IUPAC name is [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
PubChem CID59439985
Molecular FormulaC70H109NO15S
Molecular Weight1236.70 g/mol
Exact Mass1235.75
IUPAC Name[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(OC(=O)CCNC(=O)OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H109NO15S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40-48-63(72)79-55-61(84-64(73)49-41-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-82-69-68(81-53-59-44-36-32-37-45-59)67(80-52-58-42-34-31-35-43-58)66(62(85-69)57-87(76,77)78)86-65(74)50-51-71-70(75)83-54-60-46-38-33-39-47-60/h31-39,42-47,61-62,66-69H,3-30,40-41,48-57H2,1-2H3,(H,71,75)(H,76,77,78)
InChIKeySJUGWRVHINXQTK-UHFFFAOYSA-N
XLogP15.99
TPSA208.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds52
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.70
LogP ≤ 515.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate
CID 25108319
[3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
CID 59439945
[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139831257
[6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid
CID 156580375
[(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)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
[4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
CID 139585684
[(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
[(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
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134736529

Frequently Asked Questions

What is the IUPAC name of [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid?
The IUPAC name of [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid (CID 59439985) is [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid?
The canonical SMILES for [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(OC(=O)CCNC(=O)OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid?
The InChIKey is SJUGWRVHINXQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H109NO15S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40-48-63(72)79-55-61(84-64(73)49-41-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-82-69-68(81-53-59-44-36-32-37-45-59)67(80-52-58-42-34-31-35-43-58)66(62(85-69)57-87(76,77)78)86-65(74)50-51-71-70(75)83-54-60-46-38-33-39-47-60/h31-39,42-47,61-62,66-69H,3-30,40-41,48-57H2,1-2H3,(H,71,75)(H,76,77,78).
What are the key properties of [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid?
[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 1236.70 g/mol, XLogP of 15.99, 52 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 59439985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).