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

C71H109FNO12P — CID 18664548

IUPAC[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[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/C71H109FNO12P/c1-5-9-12-15-18-21-23-26-29-32-44-53-63(74)82-61(52-43-31-28-25-20-17-14-11-7-3)65(72)69(76)73-66-68(84-64(75)54-45-33-30-27-24-22-19-16-13-10-6-2)67(85-86(78,59-48-39-35-40-49-59)60-50-41-36-42-51-60)62(83-70(66)79-55-8-4)57-81-71(77)80-56-58-46-37-34-38-47-58/h8,34-42,46-51,61-62,65-68,70H,4-7,9-33,43-45,52-57H2,1-3H3,(H,73,76)/t61-,62+,65+,66+,67+,68+,70+/m0/s1
InChIKeyLTUFPSQFIDVSAD-UTLIXYHJSA-N
MW1218.62 g/mol
LogP17.55
Rot. Bonds50

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

[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate (PubChem CID 18664548) has the molecular formula C71H109FNO12P and a molecular weight of 1218.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
PubChem CID18664548
Molecular FormulaC71H109FNO12P
Molecular Weight1218.62 g/mol
Exact Mass1217.77
IUPAC Name[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[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/C71H109FNO12P/c1-5-9-12-15-18-21-23-26-29-32-44-53-63(74)82-61(52-43-31-28-25-20-17-14-11-7-3)65(72)69(76)73-66-68(84-64(75)54-45-33-30-27-24-22-19-16-13-10-6-2)67(85-86(78,59-48-39-35-40-49-59)60-50-41-36-42-51-60)62(83-70(66)79-55-8-4)57-81-71(77)80-56-58-46-37-34-38-47-58/h8,34-42,46-51,61-62,65-68,70H,4-7,9-33,43-45,52-57H2,1-3H3,(H,73,76)/t61-,62+,65+,66+,67+,68+,70+/m0/s1
InChIKeyLTUFPSQFIDVSAD-UTLIXYHJSA-N
XLogP17.55
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.62
LogP ≤ 517.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate (CID 18664548) is [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate is C=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[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-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The InChIKey is LTUFPSQFIDVSAD-UTLIXYHJSA-N. The full InChI is InChI=1S/C71H109FNO12P/c1-5-9-12-15-18-21-23-26-29-32-44-53-63(74)82-61(52-43-31-28-25-20-17-14-11-7-3)65(72)69(76)73-66-68(84-64(75)54-45-33-30-27-24-22-19-16-13-10-6-2)67(85-86(78,59-48-39-35-40-49-59)60-50-41-36-42-51-60)62(83-70(66)79-55-8-4)57-81-71(77)80-56-58-46-37-34-38-47-58/h8,34-42,46-51,61-62,65-68,70H,4-7,9-33,43-45,52-57H2,1-3H3,(H,73,76)/t61-,62+,65+,66+,67+,68+,70+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate has a molecular weight of 1218.62 g/mol, XLogP of 17.55, 50 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate is sourced from PubChem (CID 18664548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).