[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C64H98O9S — CID 139831257

IUPAC[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES[2H]CC(=S)C[C@H]1OC(OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C64H98O9S/c1-4-6-8-10-12-14-16-18-20-22-24-26-37-45-59(65)67-51-57(72-60(66)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)52-71-64-63(70-50-56-43-35-30-36-44-56)62(69-49-55-41-33-29-34-42-55)61(58(73-64)47-53(3)74)68-48-54-39-31-28-32-40-54/h28-36,39-44,57-58,61-64H,4-27,37-38,45-52H2,1-3H3/t57?,58-,61-,62+,63-,64?/m1/s1/i3D
InChIKeyXRUAYIDZAOWZNF-VSEWQFNASA-N
MW1044.55 g/mol
LogP16.68
Rot. Bonds46

About [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 139831257) has the molecular formula C64H98O9S and a molecular weight of 1044.55 g/mol. Its IUPAC name is [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID139831257
Molecular FormulaC64H98O9S
Molecular Weight1044.55 g/mol
Exact Mass1043.70
IUPAC Name[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES[2H]CC(=S)C[C@H]1OC(OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C64H98O9S/c1-4-6-8-10-12-14-16-18-20-22-24-26-37-45-59(65)67-51-57(72-60(66)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)52-71-64-63(70-50-56-43-35-30-36-44-56)62(69-49-55-41-33-29-34-42-55)61(58(73-64)47-53(3)74)68-48-54-39-31-28-32-40-54/h28-36,39-44,57-58,61-64H,4-27,37-38,45-52H2,1-3H3/t57?,58-,61-,62+,63-,64?/m1/s1/i3D
InChIKeyXRUAYIDZAOWZNF-VSEWQFNASA-N
XLogP16.68
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.55
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate
CID 25108319
[(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
[(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
2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate
CID 59819498
[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367
[(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)-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
[(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
[(2S)-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 10606107
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10534046

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 139831257) is [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is [2H]CC(=S)C[C@H]1OC(OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is XRUAYIDZAOWZNF-VSEWQFNASA-N. The full InChI is InChI=1S/C64H98O9S/c1-4-6-8-10-12-14-16-18-20-22-24-26-37-45-59(65)67-51-57(72-60(66)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)52-71-64-63(70-50-56-43-35-30-36-44-56)62(69-49-55-41-33-29-34-42-55)61(58(73-64)47-53(3)74)68-48-54-39-31-28-32-40-54/h28-36,39-44,57-58,61-64H,4-27,37-38,45-52H2,1-3H3/t57?,58-,61-,62+,63-,64?/m1/s1/i3D.
What are the key properties of [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1044.55 g/mol, XLogP of 16.68, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 139831257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).