[(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate

C36H51NO8 — CID 171343736

IUPAC[(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H51NO8/c1-4-5-6-7-8-9-10-11-12-19-24-37-35(40)33(42-26-30-22-17-14-18-23-30)32-31(41-25-29-20-15-13-16-21-29)34(43-27(2)38)36(45-32)44-28(3)39/h13-18,20-23,31-34,36H,4-12,19,24-26H2,1-3H3,(H,37,40)/t31-,32-,33-,34+,36?/m0/s1
InChIKeyJQIPCTNGEWVYNF-GBPDURFGSA-N
MW625.80 g/mol
LogP6.41
Rot. Bonds21

About [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate

[(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 171343736) has the molecular formula C36H51NO8 and a molecular weight of 625.80 g/mol. Its IUPAC name is [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID171343736
Molecular FormulaC36H51NO8
Molecular Weight625.80 g/mol
Exact Mass625.36
IUPAC Name[(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H51NO8/c1-4-5-6-7-8-9-10-11-12-19-24-37-35(40)33(42-26-30-22-17-14-18-23-30)32-31(41-25-29-20-15-13-16-21-29)34(43-27(2)38)36(45-32)44-28(3)39/h13-18,20-23,31-34,36H,4-12,19,24-26H2,1-3H3,(H,37,40)/t31-,32-,33-,34+,36?/m0/s1
InChIKeyJQIPCTNGEWVYNF-GBPDURFGSA-N
XLogP6.41
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate (CID 171343736) is [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate is CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is JQIPCTNGEWVYNF-GBPDURFGSA-N. The full InChI is InChI=1S/C36H51NO8/c1-4-5-6-7-8-9-10-11-12-19-24-37-35(40)33(42-26-30-22-17-14-18-23-30)32-31(41-25-29-20-15-13-16-21-29)34(43-27(2)38)36(45-32)44-28(3)39/h13-18,20-23,31-34,36H,4-12,19,24-26H2,1-3H3,(H,37,40)/t31-,32-,33-,34+,36?/m0/s1.
What are the key properties of [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
[(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 625.80 g/mol, XLogP of 6.41, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 171343736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).