[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate

C40H79O19P3 — CID 10701090

IUPAC[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(41)55-34(56-33(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-54-62(52,53)59-38-35(43)36(44)39(57-60(46,47)48)40(37(38)45)58-61(49,50)51/h34-40,43-45H,3-31H2,1-2H3,(H,52,53)(H2,46,47,48)(H2,49,50,51)/t35-,36?,37+,38-,39-,40-/m1/s1
InChIKeyDGKIRPOLSUVDBW-ICRCKHIQSA-N
MW956.97 g/mol
LogP7.92
Rot. Bonds39

About [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate

[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate (PubChem CID 10701090) has the molecular formula C40H79O19P3 and a molecular weight of 956.97 g/mol. Its IUPAC name is [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate.

Molecular Properties

Compound Name[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate
PubChem CID10701090
Molecular FormulaC40H79O19P3
Molecular Weight956.97 g/mol
Exact Mass956.44
IUPAC Name[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(41)55-34(56-33(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-54-62(52,53)59-38-35(43)36(44)39(57-60(46,47)48)40(37(38)45)58-61(49,50)51/h34-40,43-45H,3-31H2,1-2H3,(H,52,53)(H2,46,47,48)(H2,49,50,51)/t35-,36?,37+,38-,39-,40-/m1/s1
InChIKeyDGKIRPOLSUVDBW-ICRCKHIQSA-N
XLogP7.92
TPSA302.57 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500956.97
LogP ≤ 57.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 178202107
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548
[(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59520722
[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521536
[(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521684
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate
CID 89019942

Frequently Asked Questions

What is the IUPAC name of [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate?
The IUPAC name of [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate (CID 10701090) is [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate.
What is the SMILES notation for [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate?
The canonical SMILES for [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate?
The InChIKey is DGKIRPOLSUVDBW-ICRCKHIQSA-N. The full InChI is InChI=1S/C40H79O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(41)55-34(56-33(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-54-62(52,53)59-38-35(43)36(44)39(57-60(46,47)48)40(37(38)45)58-61(49,50)51/h34-40,43-45H,3-31H2,1-2H3,(H,52,53)(H2,46,47,48)(H2,49,50,51)/t35-,36?,37+,38-,39-,40-/m1/s1.
What are the key properties of [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate?
[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate has a molecular weight of 956.97 g/mol, XLogP of 7.92, 39 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate is sourced from PubChem (CID 10701090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).