[2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate

C52H87FN2O13 — CID 159587584

IUPAC[2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)NCCC(=O)OC[C@H]1O[C@@H](N2C=C(F)C(=O)CC2=O)C[C@@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C52H87FN2O13/c1-4-7-10-13-16-19-22-25-28-31-49(59)64-39-41(38-63-48(58)30-27-24-21-18-15-12-9-6-3)66-52(62)54-34-33-50(60)65-40-45-44(36-47(67-45)55-37-42(53)43(56)35-46(55)57)68-51(61)32-29-26-23-20-17-14-11-8-5-2/h37,41,44-45,47H,4-36,38-40H2,1-3H3,(H,54,62)/t41?,44-,45+,47+/m0/s1
InChIKeyDOLKMTULWDEDDH-MCIMPYNWSA-N
MW967.27 g/mol
LogP11.11
Rot. Bonds41

About [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate

[2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate (PubChem CID 159587584) has the molecular formula C52H87FN2O13 and a molecular weight of 967.27 g/mol. Its IUPAC name is [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate
PubChem CID159587584
Molecular FormulaC52H87FN2O13
Molecular Weight967.27 g/mol
Exact Mass966.62
IUPAC Name[2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)NCCC(=O)OC[C@H]1O[C@@H](N2C=C(F)C(=O)CC2=O)C[C@@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C52H87FN2O13/c1-4-7-10-13-16-19-22-25-28-31-49(59)64-39-41(38-63-48(58)30-27-24-21-18-15-12-9-6-3)66-52(62)54-34-33-50(60)65-40-45-44(36-47(67-45)55-37-42(53)43(56)35-46(55)57)68-51(61)32-29-26-23-20-17-14-11-8-5-2/h37,41,44-45,47H,4-36,38-40H2,1-3H3,(H,54,62)/t41?,44-,45+,47+/m0/s1
InChIKeyDOLKMTULWDEDDH-MCIMPYNWSA-N
XLogP11.11
TPSA190.14 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.27
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
CID 19361179
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131778331
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131805386
[(2S)-2-dodecanoyloxy-3-pentadecanoyloxypropyl] docosanoate
CID 131809390
(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate
CID 138295775
1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate
CID 87173362
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131779450
[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131803388
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
CID 131806569
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131807412
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165247209

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate?
The IUPAC name of [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate (CID 159587584) is [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate?
The canonical SMILES for [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)NCCC(=O)OC[C@H]1O[C@@H](N2C=C(F)C(=O)CC2=O)C[C@@H]1OC(=O)CCCCCCCCCCC.
What is the InChIKey of [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate?
The InChIKey is DOLKMTULWDEDDH-MCIMPYNWSA-N. The full InChI is InChI=1S/C52H87FN2O13/c1-4-7-10-13-16-19-22-25-28-31-49(59)64-39-41(38-63-48(58)30-27-24-21-18-15-12-9-6-3)66-52(62)54-34-33-50(60)65-40-45-44(36-47(67-45)55-37-42(53)43(56)35-46(55)57)68-51(61)32-29-26-23-20-17-14-11-8-5-2/h37,41,44-45,47H,4-36,38-40H2,1-3H3,(H,54,62)/t41?,44-,45+,47+/m0/s1.
What are the key properties of [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate?
[2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate has a molecular weight of 967.27 g/mol, XLogP of 11.11, 41 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 159587584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).