[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate

C71H111FNO11P — CID 18664565

IUPAC[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COCOCc2ccccc2)[C@@H](OP(=O)(c2ccccc2)c2ccccc2)[C@H](OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)[C@@H](F)[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C71H111FNO11P/c1-5-9-12-15-18-21-23-26-29-32-44-53-64(74)81-62(52-43-31-28-25-20-17-14-11-7-3)66(72)70(76)73-67-69(83-65(75)54-45-33-30-27-24-22-19-16-13-10-6-2)68(84-85(77,60-48-39-35-40-49-60)61-50-41-36-42-51-61)63(82-71(67)80-55-8-4)57-79-58-78-56-59-46-37-34-38-47-59/h8,34-42,46-51,62-63,66-69,71H,4-7,9-33,43-45,52-58H2,1-3H3,(H,73,76)/t62-,63-,66+,67-,68-,69-,71-/m1/s1
InChIKeyOITOTOMXQAVUTC-ZBQKGJCLSA-N
MW1204.64 g/mol
LogP17.39
Rot. Bonds52

About [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate

[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate (PubChem CID 18664565) has the molecular formula C71H111FNO11P and a molecular weight of 1204.64 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
PubChem CID18664565
Molecular FormulaC71H111FNO11P
Molecular Weight1204.64 g/mol
Exact Mass1203.79
IUPAC Name[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COCOCc2ccccc2)[C@@H](OP(=O)(c2ccccc2)c2ccccc2)[C@H](OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)[C@@H](F)[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C71H111FNO11P/c1-5-9-12-15-18-21-23-26-29-32-44-53-64(74)81-62(52-43-31-28-25-20-17-14-11-7-3)66(72)70(76)73-67-69(83-65(75)54-45-33-30-27-24-22-19-16-13-10-6-2)68(84-85(77,60-48-39-35-40-49-60)61-50-41-36-42-51-61)63(82-71(67)80-55-8-4)57-79-58-78-56-59-46-37-34-38-47-59/h8,34-42,46-51,62-63,66-69,71H,4-7,9-33,43-45,52-58H2,1-3H3,(H,73,76)/t62-,63-,66+,67-,68-,69-,71-/m1/s1
InChIKeyOITOTOMXQAVUTC-ZBQKGJCLSA-N
XLogP17.39
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds52
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.64
LogP ≤ 517.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate (CID 18664565) is [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate is C=CCO[C@@H]1O[C@H](COCOCc2ccccc2)[C@@H](OP(=O)(c2ccccc2)c2ccccc2)[C@H](OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)[C@@H](F)[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The InChIKey is OITOTOMXQAVUTC-ZBQKGJCLSA-N. The full InChI is InChI=1S/C71H111FNO11P/c1-5-9-12-15-18-21-23-26-29-32-44-53-64(74)81-62(52-43-31-28-25-20-17-14-11-7-3)66(72)70(76)73-67-69(83-65(75)54-45-33-30-27-24-22-19-16-13-10-6-2)68(84-85(77,60-48-39-35-40-49-60)61-50-41-36-42-51-61)63(82-71(67)80-55-8-4)57-79-58-78-56-59-46-37-34-38-47-59/h8,34-42,46-51,62-63,66-69,71H,4-7,9-33,43-45,52-58H2,1-3H3,(H,73,76)/t62-,63-,66+,67-,68-,69-,71-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate has a molecular weight of 1204.64 g/mol, XLogP of 17.39, 52 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate is sourced from PubChem (CID 18664565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).