sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate

C51H84NaO11P — CID 46223145

IUPACsodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCOC(=O)c1ccc(-c2ccc(CCCCCCCC)cc2)cc1.[Na+]
InChIInChI=1S/C51H85O11P.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-38-58-42-49(43-61-63(56,57)60-41-48(53)40-52)62-50(54)29-25-23-27-39-59-51(55)47-36-34-46(35-37-47)45-32-30-44(31-33-45)28-24-21-10-8-6-4-2;/h30-37,48-49,52-53H,3-29,38-43H2,1-2H3,(H,56,57);/q;+1/p-1/t48-,49+;/m0./s1
InChIKeyQILFRQRXHSFRFB-QAEITKBDSA-M
MW927.19 g/mol
LogP9.02
Rot. Bonds42

About sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate

sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate (PubChem CID 46223145) has the molecular formula C51H84NaO11P and a molecular weight of 927.19 g/mol. Its IUPAC name is sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate.

Molecular Properties

Compound Namesodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
PubChem CID46223145
Molecular FormulaC51H84NaO11P
Molecular Weight927.19 g/mol
Exact Mass926.56
IUPAC Namesodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCOC(=O)c1ccc(-c2ccc(CCCCCCCC)cc2)cc1.[Na+]
InChIInChI=1S/C51H85O11P.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-38-58-42-49(43-61-63(56,57)60-41-48(53)40-52)62-50(54)29-25-23-27-39-59-51(55)47-36-34-46(35-37-47)45-32-30-44(31-33-45)28-24-21-10-8-6-4-2;/h30-37,48-49,52-53H,3-29,38-43H2,1-2H3,(H,56,57);/q;+1/p-1/t48-,49+;/m0./s1
InChIKeyQILFRQRXHSFRFB-QAEITKBDSA-M
XLogP9.02
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.19
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate with MolForge

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Related Compounds

1,2,3,4-Butanetetrol, 1,4-dibenzoate, (R*,R*)-
CID 569984
[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate
CID 10004910
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate
CID 66848959
[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
CID 10837502
Biphenyl-4-carboxylic acid 4-decylidene-2-hydroxymethyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 44339538
Biphenyl-4-carboxylic acid 2-hydroxymethyl-4-nonylidene-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 44339786
(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 50925487
sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
CID 46223147
(3R*,5R*,6R*)-5,6-Dihydroxy-3-phenyl-4,5,6,7,8,9-hexahydrobenzo[c][1]oxacycloundecin-1(3H)-one
CID 53299570
[(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
CID 155556922
[(2R,3R)-2,3-dihydroxy-3-methyl-4-[(E)-3-phenylprop-2-enoyl]oxybutyl] benzoate
CID 156014377
Grandiuvarins B
CID 16717100

Frequently Asked Questions

What is the IUPAC name of sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate?
The IUPAC name of sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate (CID 46223145) is sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate.
What is the SMILES notation for sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate?
The canonical SMILES for sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCOC(=O)c1ccc(-c2ccc(CCCCCCCC)cc2)cc1.[Na+].
What is the InChIKey of sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate?
The InChIKey is QILFRQRXHSFRFB-QAEITKBDSA-M. The full InChI is InChI=1S/C51H85O11P.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-38-58-42-49(43-61-63(56,57)60-41-48(53)40-52)62-50(54)29-25-23-27-39-59-51(55)47-36-34-46(35-37-47)45-32-30-44(31-33-45)28-24-21-10-8-6-4-2;/h30-37,48-49,52-53H,3-29,38-43H2,1-2H3,(H,56,57);/q;+1/p-1/t48-,49+;/m0./s1.
What are the key properties of sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate?
sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate has a molecular weight of 927.19 g/mol, XLogP of 9.02, 42 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate is sourced from PubChem (CID 46223145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).