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

C51H82NaO12P — CID 46223147

IUPACsodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCOC(=O)c1ccc(-c2ccc(CCCCCCCC)cc2)cc1.[Na+]
InChIInChI=1S/C51H83O12P.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-24-28-49(54)60-41-48(42-62-64(57,58)61-40-47(53)39-52)63-50(55)29-25-22-26-38-59-51(56)46-36-34-45(35-37-46)44-32-30-43(31-33-44)27-23-20-10-8-6-4-2;/h30-37,47-48,52-53H,3-29,38-42H2,1-2H3,(H,57,58);/q;+1/p-1/t47-,48+;/m0./s1
InChIKeyZCALMVFKVUSKPA-OEVYEPBSSA-M
MW941.17 g/mol
LogP8.55
Rot. Bonds41

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

sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate (PubChem CID 46223147) has the molecular formula C51H82NaO12P and a molecular weight of 941.17 g/mol. Its IUPAC name is sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate.

Molecular Properties

Compound Namesodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
PubChem CID46223147
Molecular FormulaC51H82NaO12P
Molecular Weight941.17 g/mol
Exact Mass940.54
IUPAC Namesodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCOC(=O)c1ccc(-c2ccc(CCCCCCCC)cc2)cc1.[Na+]
InChIInChI=1S/C51H83O12P.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-24-28-49(54)60-41-48(42-62-64(57,58)61-40-47(53)39-52)63-50(55)29-25-22-26-38-59-51(56)46-36-34-45(35-37-46)44-32-30-43(31-33-44)27-23-20-10-8-6-4-2;/h30-37,47-48,52-53H,3-29,38-42H2,1-2H3,(H,57,58);/q;+1/p-1/t47-,48+;/m0./s1
InChIKeyZCALMVFKVUSKPA-OEVYEPBSSA-M
XLogP8.55
TPSA177.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.17
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-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-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
CID 46223145
(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-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate?
The IUPAC name of sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate (CID 46223147) is sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate.
What is the SMILES notation for sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate?
The canonical SMILES for sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate is CCCCCCCCCCCCCCCCCC(=O)OC[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-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate?
The InChIKey is ZCALMVFKVUSKPA-OEVYEPBSSA-M. The full InChI is InChI=1S/C51H83O12P.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-24-28-49(54)60-41-48(42-62-64(57,58)61-40-47(53)39-52)63-50(55)29-25-22-26-38-59-51(56)46-36-34-45(35-37-46)44-32-30-43(31-33-44)27-23-20-10-8-6-4-2;/h30-37,47-48,52-53H,3-29,38-42H2,1-2H3,(H,57,58);/q;+1/p-1/t47-,48+;/m0./s1.
What are the key properties of sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate?
sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate has a molecular weight of 941.17 g/mol, XLogP of 8.55, 41 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate is sourced from PubChem (CID 46223147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).