[(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C48H93O16P — CID 11029424

IUPAC[(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC)O[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@H](O)[C@@H](O)[C@H]1OCOC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H93O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(49)58-35-40(63-42(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)36-62-65(53,57-6)64-48-46(60-38-55-4)44(52)43(51)45(59-37-54-3)47(48)61-39-56-5/h40,43-48,51-52H,7-39H2,1-6H3/t40-,43-,44-,45+,46-,47-,48-,65?/m1/s1
InChIKeyDTEGNAMSCHVTEX-KFQUCKLZSA-N
MW957.23 g/mol
LogP10.26
Rot. Bonds46

About [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 11029424) has the molecular formula C48H93O16P and a molecular weight of 957.23 g/mol. Its IUPAC name is [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID11029424
Molecular FormulaC48H93O16P
Molecular Weight957.23 g/mol
Exact Mass956.62
IUPAC Name[(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC)O[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@H](O)[C@@H](O)[C@H]1OCOC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H93O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(49)58-35-40(63-42(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)36-62-65(53,57-6)64-48-46(60-38-55-4)44(52)43(51)45(59-37-54-3)47(48)61-39-56-5/h40,43-48,51-52H,7-39H2,1-6H3/t40-,43-,44-,45+,46-,47-,48-,65?/m1/s1
InChIKeyDTEGNAMSCHVTEX-KFQUCKLZSA-N
XLogP10.26
TPSA193.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.23
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

Analyze [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11147639
(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
CID 158292375
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
CID 52927490
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] heptadecanoate
CID 52927648
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate
CID 134743630
[(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate
CID 134753187
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] hexacosanoate
CID 134769901
[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] hexacosanoate
CID 134725030
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] hexacosanoate
CID 134762981
[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetracosanoate
CID 134781302
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 52927497
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] henicosanoate
CID 75960776

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 11029424) is [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC)O[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@H](O)[C@@H](O)[C@H]1OCOC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is DTEGNAMSCHVTEX-KFQUCKLZSA-N. The full InChI is InChI=1S/C48H93O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(49)58-35-40(63-42(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)36-62-65(53,57-6)64-48-46(60-38-55-4)44(52)43(51)45(59-37-54-3)47(48)61-39-56-5/h40,43-48,51-52H,7-39H2,1-6H3/t40-,43-,44-,45+,46-,47-,48-,65?/m1/s1.
What are the key properties of [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 957.23 g/mol, XLogP of 10.26, 46 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 11029424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).