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

C59H100FNO11 — CID 18664549

IUPAC[(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)[C@H](F)[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C59H100FNO11/c1-5-9-12-15-18-21-23-26-29-32-38-43-51(62)70-49(42-37-31-28-25-20-17-14-11-7-3)53(60)57(65)61-54-56(72-52(63)44-39-33-30-27-24-22-19-16-13-10-6-2)55(64)50(71-58(54)67-45-8-4)47-69-59(66)68-46-48-40-35-34-36-41-48/h8,34-36,40-41,49-50,53-56,58,64H,4-7,9-33,37-39,42-47H2,1-3H3,(H,61,65)/t49-,50+,53+,54+,55+,56+,58+/m0/s1
InChIKeyMRNSUSMWZGGHQC-USQAUQJYSA-N
MW1018.44 g/mol
LogP14.60
Rot. Bonds46

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

[(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate (PubChem CID 18664549) has the molecular formula C59H100FNO11 and a molecular weight of 1018.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
PubChem CID18664549
Molecular FormulaC59H100FNO11
Molecular Weight1018.44 g/mol
Exact Mass1017.73
IUPAC Name[(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)[C@H](F)[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C59H100FNO11/c1-5-9-12-15-18-21-23-26-29-32-38-43-51(62)70-49(42-37-31-28-25-20-17-14-11-7-3)53(60)57(65)61-54-56(72-52(63)44-39-33-30-27-24-22-19-16-13-10-6-2)55(64)50(71-58(54)67-45-8-4)47-69-59(66)68-46-48-40-35-34-36-41-48/h8,34-36,40-41,49-50,53-56,58,64H,4-7,9-33,37-39,42-47H2,1-3H3,(H,61,65)/t49-,50+,53+,54+,55+,56+,58+/m0/s1
InChIKeyMRNSUSMWZGGHQC-USQAUQJYSA-N
XLogP14.60
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.44
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate (CID 18664549) is [(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate is C=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[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)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
The InChIKey is MRNSUSMWZGGHQC-USQAUQJYSA-N. The full InChI is InChI=1S/C59H100FNO11/c1-5-9-12-15-18-21-23-26-29-32-38-43-51(62)70-49(42-37-31-28-25-20-17-14-11-7-3)53(60)57(65)61-54-56(72-52(63)44-39-33-30-27-24-22-19-16-13-10-6-2)55(64)50(71-58(54)67-45-8-4)47-69-59(66)68-46-48-40-35-34-36-41-48/h8,34-36,40-41,49-50,53-56,58,64H,4-7,9-33,37-39,42-47H2,1-3H3,(H,61,65)/t49-,50+,53+,54+,55+,56+,58+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate?
[(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate has a molecular weight of 1018.44 g/mol, XLogP of 14.60, 46 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate is sourced from PubChem (CID 18664549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).