2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate

C57H64NO13P — CID 100963673

IUPAC2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate
SMILESCO[C@@H]1O[C@H](COP(=O)(OCCC#N)OC(O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](C)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C57H64NO13P/c1-43(62-36-44-22-9-3-10-23-44)51(63-37-45-24-11-4-12-25-45)54(66-40-48-30-17-7-18-31-48)56(59)71-72(60,68-35-21-34-58)69-42-50-52(64-38-46-26-13-5-14-27-46)53(65-39-47-28-15-6-16-29-47)55(57(61-2)70-50)67-41-49-32-19-8-20-33-49/h3-20,22-33,43,50-57,59H,21,35-42H2,1-2H3/t43-,50-,51-,52-,53+,54-,55-,56?,57-,72?/m1/s1
InChIKeyDVMULKSXMDPLPV-DOAXQCKJSA-N
MW1002.11 g/mol
LogP10.28
Rot. Bonds30

About 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate

2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate (PubChem CID 100963673) has the molecular formula C57H64NO13P and a molecular weight of 1002.11 g/mol. Its IUPAC name is 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate.

Molecular Properties

Compound Name2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate
PubChem CID100963673
Molecular FormulaC57H64NO13P
Molecular Weight1002.11 g/mol
Exact Mass1001.41
IUPAC Name2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate
SMILESCO[C@@H]1O[C@H](COP(=O)(OCCC#N)OC(O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](C)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C57H64NO13P/c1-43(62-36-44-22-9-3-10-23-44)51(63-37-45-24-11-4-12-25-45)54(66-40-48-30-17-7-18-31-48)56(59)71-72(60,68-35-21-34-58)69-42-50-52(64-38-46-26-13-5-14-27-46)53(65-39-47-28-15-6-16-29-47)55(57(61-2)70-50)67-41-49-32-19-8-20-33-49/h3-20,22-33,43,50-57,59H,21,35-42H2,1-2H3/t43-,50-,51-,52-,53+,54-,55-,56?,57-,72?/m1/s1
InChIKeyDVMULKSXMDPLPV-DOAXQCKJSA-N
XLogP10.28
TPSA162.62 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.11
LogP ≤ 510.28
H-Bond Donors ≤ 51
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'}

Analyze 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl [(2S,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl] hydrogen phosphate
CID 101040386
2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342
[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate
CID 10441034
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate
CID 59949785
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
CID 59036335
[(2S,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10876804
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate?
The IUPAC name of 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate (CID 100963673) is 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate.
What is the SMILES notation for 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate?
The canonical SMILES for 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate is CO[C@@H]1O[C@H](COP(=O)(OCCC#N)OC(O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](C)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate?
The InChIKey is DVMULKSXMDPLPV-DOAXQCKJSA-N. The full InChI is InChI=1S/C57H64NO13P/c1-43(62-36-44-22-9-3-10-23-44)51(63-37-45-24-11-4-12-25-45)54(66-40-48-30-17-7-18-31-48)56(59)71-72(60,68-35-21-34-58)69-42-50-52(64-38-46-26-13-5-14-27-46)53(65-39-47-28-15-6-16-29-47)55(57(61-2)70-50)67-41-49-32-19-8-20-33-49/h3-20,22-33,43,50-57,59H,21,35-42H2,1-2H3/t43-,50-,51-,52-,53+,54-,55-,56?,57-,72?/m1/s1.
What are the key properties of 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate?
2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate has a molecular weight of 1002.11 g/mol, XLogP of 10.28, 30 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate is sourced from PubChem (CID 100963673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).