[(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate

C33H63O6PS — CID 89020048

IUPAC[(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCCCCCCCS
InChIInChI=1S/C33H63O6PS/c1-2-3-4-5-6-7-11-15-18-21-24-27-33(35)39-31(30-38-40-36)29-37-32(34)26-23-20-17-14-12-9-8-10-13-16-19-22-25-28-41/h31,41H,2-30H2,1H3/t31-/m1/s1
InChIKeyKHWBZOSQZCEIAG-WJOKGBTCSA-N
MW618.90 g/mol
LogP10.76
Rot. Bonds33

About [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate

[(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate (PubChem CID 89020048) has the molecular formula C33H63O6PS and a molecular weight of 618.90 g/mol. Its IUPAC name is [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate.

Molecular Properties

Compound Name[(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate
PubChem CID89020048
Molecular FormulaC33H63O6PS
Molecular Weight618.90 g/mol
Exact Mass618.41
IUPAC Name[(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCCCCCCCS
InChIInChI=1S/C33H63O6PS/c1-2-3-4-5-6-7-11-15-18-21-24-27-33(35)39-31(30-38-40-36)29-37-32(34)26-23-20-17-14-12-9-8-10-13-16-19-22-25-28-41/h31,41H,2-30H2,1H3/t31-/m1/s1
InChIKeyKHWBZOSQZCEIAG-WJOKGBTCSA-N
XLogP10.76
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.90
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-phosphorosooxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] dodecanoate
CID 89020035
[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate
CID 89019957
[(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate
CID 89019950
[(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate
CID 172877887
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) heptatriacontanoate
CID 165181713
(2-pentacosanoyloxy-3-pentadecanoyloxypropyl) tritriacontanoate
CID 165217744
(2-docosanoyloxy-3-octadecanoyloxypropyl) nonacosanoate
CID 165249616
[(2S)-1-decanoyloxy-3-dodecanoyloxypropan-2-yl] heptadecanoate
CID 131778174
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131805416
[(2R)-2-octanoyloxy-3-tridecanoyloxypropyl] icosanoate
CID 131771263

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate?
The IUPAC name of [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate (CID 89020048) is [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate.
What is the SMILES notation for [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate?
The canonical SMILES for [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate is CCCCCCCCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCCCCCCCS.
What is the InChIKey of [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate?
The InChIKey is KHWBZOSQZCEIAG-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H63O6PS/c1-2-3-4-5-6-7-11-15-18-21-24-27-33(35)39-31(30-38-40-36)29-37-32(34)26-23-20-17-14-12-9-8-10-13-16-19-22-25-28-41/h31,41H,2-30H2,1H3/t31-/m1/s1.
What are the key properties of [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate?
[(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate has a molecular weight of 618.90 g/mol, XLogP of 10.76, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate is sourced from PubChem (CID 89020048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).