4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol

C46H73F17O16S — CID 122593496

IUPAC4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol
SMILESCC/C=C/CCC(CCC/C=C/OCC(COCC(CO)OCC(CO)OCC(O)CO)OCC(COCC(O)CCO)OCC(O)COCC(C)CO)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C46H73F17O16S/c1-3-4-5-7-10-38(80-46(62,63)44(57,58)42(53,54)40(49,50)39(47,48)41(51,52)43(55,56)45(59,60)61)11-8-6-9-14-72-25-36(26-75-24-34(17-67)78-28-35(18-68)76-22-32(70)16-66)79-29-37(27-74-20-31(69)12-13-64)77-23-33(71)21-73-19-30(2)15-65/h4-5,9,14,30-38,64-71H,3,6-8,10-13,15-29H2,1-2H3/b5-4+,14-9+
InChIKeyZVAPWGWRFKRGCB-DBVUNSGSSA-N
MW1237.11 g/mol
LogP6.16
Rot. Bonds49

About 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol

4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol (PubChem CID 122593496) has the molecular formula C46H73F17O16S and a molecular weight of 1237.11 g/mol. Its IUPAC name is 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol.

Molecular Properties

Compound Name4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol
PubChem CID122593496
Molecular FormulaC46H73F17O16S
Molecular Weight1237.11 g/mol
Exact Mass1236.43
IUPAC Name4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol
SMILESCC/C=C/CCC(CCC/C=C/OCC(COCC(CO)OCC(CO)OCC(O)CO)OCC(COCC(O)CCO)OCC(O)COCC(C)CO)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C46H73F17O16S/c1-3-4-5-7-10-38(80-46(62,63)44(57,58)42(53,54)40(49,50)39(47,48)41(51,52)43(55,56)45(59,60)61)11-8-6-9-14-72-25-36(26-75-24-34(17-67)78-28-35(18-68)76-22-32(70)16-66)79-29-37(27-74-20-31(69)12-13-64)77-23-33(71)21-73-19-30(2)15-65/h4-5,9,14,30-38,64-71H,3,6-8,10-13,15-29H2,1-2H3/b5-4+,14-9+
InChIKeyZVAPWGWRFKRGCB-DBVUNSGSSA-N
XLogP6.16
TPSA235.68 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds49
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001237.11
LogP ≤ 56.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol?
The IUPAC name of 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol (CID 122593496) is 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol.
What is the SMILES notation for 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol?
The canonical SMILES for 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol is CC/C=C/CCC(CCC/C=C/OCC(COCC(CO)OCC(CO)OCC(O)CO)OCC(COCC(O)CCO)OCC(O)COCC(C)CO)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol?
The InChIKey is ZVAPWGWRFKRGCB-DBVUNSGSSA-N. The full InChI is InChI=1S/C46H73F17O16S/c1-3-4-5-7-10-38(80-46(62,63)44(57,58)42(53,54)40(49,50)39(47,48)41(51,52)43(55,56)45(59,60)61)11-8-6-9-14-72-25-36(26-75-24-34(17-67)78-28-35(18-68)76-22-32(70)16-66)79-29-37(27-74-20-31(69)12-13-64)77-23-33(71)21-73-19-30(2)15-65/h4-5,9,14,30-38,64-71H,3,6-8,10-13,15-29H2,1-2H3/b5-4+,14-9+.
What are the key properties of 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol?
4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol has a molecular weight of 1237.11 g/mol, XLogP of 6.16, 49 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-3-[(1E,9E)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)dodeca-1,9-dienoxy]propan-2-yl]oxy-2-[2-hydroxy-3-(3-hydroxy-2-methylpropoxy)propoxy]propoxy]butane-1,3-diol is sourced from PubChem (CID 122593496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).