2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate

C57H110O6S4 — CID 170224668

IUPAC2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate
SMILESCCCCCCCCC(S)CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(S)CCCC(S)CCCCC)OC(=O)CCCCCCCCC(S)CCCCCCCC
InChIInChI=1S/C57H110O6S4/c1-4-7-10-12-19-28-38-51(64)40-30-21-14-16-24-33-45-55(58)61-48-50(63-57(60)47-35-25-17-15-22-31-41-52(65)39-29-20-13-11-8-5-2)49-62-56(59)46-34-26-18-23-32-42-54(67)44-36-43-53(66)37-27-9-6-3/h50-54,64-67H,4-49H2,1-3H3
InChIKeyZTALWFBEMMLASJ-UHFFFAOYSA-N
MW1019.77 g/mol
LogP18.40
Rot. Bonds53

About 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate

2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate (PubChem CID 170224668) has the molecular formula C57H110O6S4 and a molecular weight of 1019.77 g/mol. Its IUPAC name is 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate.

Molecular Properties

Compound Name2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate
PubChem CID170224668
Molecular FormulaC57H110O6S4
Molecular Weight1019.77 g/mol
Exact Mass1018.72
IUPAC Name2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate
SMILESCCCCCCCCC(S)CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(S)CCCC(S)CCCCC)OC(=O)CCCCCCCCC(S)CCCCCCCC
InChIInChI=1S/C57H110O6S4/c1-4-7-10-12-19-28-38-51(64)40-30-21-14-16-24-33-45-55(58)61-48-50(63-57(60)47-35-25-17-15-22-31-41-52(65)39-29-20-13-11-8-5-2)49-62-56(59)46-34-26-18-23-32-42-54(67)44-36-43-53(66)37-27-9-6-3/h50-54,64-67H,4-49H2,1-3H3
InChIKeyZTALWFBEMMLASJ-UHFFFAOYSA-N
XLogP18.40
TPSA78.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.77
LogP ≤ 518.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate?
The IUPAC name of 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate (CID 170224668) is 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate.
What is the SMILES notation for 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate?
The canonical SMILES for 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate is CCCCCCCCC(S)CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(S)CCCC(S)CCCCC)OC(=O)CCCCCCCCC(S)CCCCCCCC.
What is the InChIKey of 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate?
The InChIKey is ZTALWFBEMMLASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O6S4/c1-4-7-10-12-19-28-38-51(64)40-30-21-14-16-24-33-45-55(58)61-48-50(63-57(60)47-35-25-17-15-22-31-41-52(65)39-29-20-13-11-8-5-2)49-62-56(59)46-34-26-18-23-32-42-54(67)44-36-43-53(66)37-27-9-6-3/h50-54,64-67H,4-49H2,1-3H3.
What are the key properties of 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate?
2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate has a molecular weight of 1019.77 g/mol, XLogP of 18.40, 53 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate is sourced from PubChem (CID 170224668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).