[(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate

C61H101F3NO9P — CID 139895738

IUPAC[(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate
SMILESC=CCO[C@H]1O[C@H](CF)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC)[C@H]1NC(=O)C(F)(F)CCCCCCCCCCCC
InChIInChI=1S/C61H101F3NO9P/c1-5-9-12-15-18-21-24-27-30-39-47-61(63,64)60(66)65-56-58(69-50-46-52(41-34-29-26-23-20-17-14-11-7-3)68-49-40-31-28-25-22-19-16-13-10-6-2)57(55(51-62)71-59(56)70-48-8-4)74-75(67,72-53-42-35-32-36-43-53)73-54-44-37-33-38-45-54/h8,32-33,35-38,42-45,52,55-59H,4-7,9-31,34,39-41,46-51H2,1-3H3,(H,65,66)/t52-,55-,56-,57-,58-,59+/m1/s1
InChIKeyOWSLRLQVGMSLKO-NMHXJJSCSA-N
MW1080.44 g/mol
LogP17.97
Rot. Bonds49

About [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate

[(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate (PubChem CID 139895738) has the molecular formula C61H101F3NO9P and a molecular weight of 1080.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate
PubChem CID139895738
Molecular FormulaC61H101F3NO9P
Molecular Weight1080.44 g/mol
Exact Mass1079.72
IUPAC Name[(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate
SMILESC=CCO[C@H]1O[C@H](CF)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC)[C@H]1NC(=O)C(F)(F)CCCCCCCCCCCC
InChIInChI=1S/C61H101F3NO9P/c1-5-9-12-15-18-21-24-27-30-39-47-61(63,64)60(66)65-56-58(69-50-46-52(41-34-29-26-23-20-17-14-11-7-3)68-49-40-31-28-25-22-19-16-13-10-6-2)57(55(51-62)71-59(56)70-48-8-4)74-75(67,72-53-42-35-32-36-43-53)73-54-44-37-33-38-45-54/h8,32-33,35-38,42-45,52,55-59H,4-7,9-31,34,39-41,46-51H2,1-3H3,(H,65,66)/t52-,55-,56-,57-,58-,59+/m1/s1
InChIKeyOWSLRLQVGMSLKO-NMHXJJSCSA-N
XLogP17.97
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.44
LogP ≤ 517.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate with MolForge

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Related Compounds

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 23556671
[(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 23556668
benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate
CID 139895742
2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide
CID 59080406
4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid
CID 139666576
[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101067175
(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 11182019
2,2,2-trichloroethyl N-[2-[[3,4-bis(phenylmethoxy)-5-(3-phenylmethoxytetradecanoylamino)-6-prop-2-enoxyoxan-2-yl]methoxy]-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 162976944
[(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 90720276
[(2R,3R,4R,5S,6R)-2-[(2S)-2-amino-3-oxo-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 22952462
2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid
CID 10102245
[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate
CID 139613998

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate?
The IUPAC name of [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate (CID 139895738) is [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate is C=CCO[C@H]1O[C@H](CF)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC)[C@H]1NC(=O)C(F)(F)CCCCCCCCCCCC.
What is the InChIKey of [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate?
The InChIKey is OWSLRLQVGMSLKO-NMHXJJSCSA-N. The full InChI is InChI=1S/C61H101F3NO9P/c1-5-9-12-15-18-21-24-27-30-39-47-61(63,64)60(66)65-56-58(69-50-46-52(41-34-29-26-23-20-17-14-11-7-3)68-49-40-31-28-25-22-19-16-13-10-6-2)57(55(51-62)71-59(56)70-48-8-4)74-75(67,72-53-42-35-32-36-43-53)73-54-44-37-33-38-45-54/h8,32-33,35-38,42-45,52,55-59H,4-7,9-31,34,39-41,46-51H2,1-3H3,(H,65,66)/t52-,55-,56-,57-,58-,59+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate?
[(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate has a molecular weight of 1080.44 g/mol, XLogP of 17.97, 49 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] diphenyl phosphate is sourced from PubChem (CID 139895738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).