[(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate

C35H48FNO10 — CID 101336884

IUPAC[(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CC(O)[C@H](O)[C@H]2NC[C@@H](F)[C@@H]2O)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H48FNO10/c1-43-28(39)18-12-4-2-3-5-13-19-44-35-33(47-34(42)24-16-10-7-11-17-24)32(45-22-23-14-8-6-9-15-23)27(46-35)20-26(38)31(41)29-30(40)25(36)21-37-29/h6-11,14-17,25-27,29-33,35,37-38,40-41H,2-5,12-13,18-22H2,1H3/t25-,26?,27-,29+,30+,31+,32-,33+,35+/m1/s1
InChIKeyGOBRJEXUNUNGTE-IDDWLMFKSA-N
MW661.76 g/mol
LogP3.23
Rot. Bonds19

About [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate

[(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate (PubChem CID 101336884) has the molecular formula C35H48FNO10 and a molecular weight of 661.76 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
PubChem CID101336884
Molecular FormulaC35H48FNO10
Molecular Weight661.76 g/mol
Exact Mass661.33
IUPAC Name[(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CC(O)[C@H](O)[C@H]2NC[C@@H](F)[C@@H]2O)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H48FNO10/c1-43-28(39)18-12-4-2-3-5-13-19-44-35-33(47-34(42)24-16-10-7-11-17-24)32(45-22-23-14-8-6-9-15-23)27(46-35)20-26(38)31(41)29-30(40)25(36)21-37-29/h6-11,14-17,25-27,29-33,35,37-38,40-41H,2-5,12-13,18-22H2,1H3/t25-,26?,27-,29+,30+,31+,32-,33+,35+/m1/s1
InChIKeyGOBRJEXUNUNGTE-IDDWLMFKSA-N
XLogP3.23
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 54587399
Malfilamentoside B
CID 139583250
Malfilamentoside A
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N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide
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[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134933780
3-trifluoroacetamidopropyl 4-O-benzoyl-2-O-(2-acetamido-3-O-acetyl-2-deoxy-alpha-d-galactopyranosyl)-alpha-l-fucopyranoside
CID 176453286
[5-Acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 4332274
1-[6-[3-(Dimethylamino)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride
CID 117595225
[(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
[(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate
CID 18664569
[(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate
CID 18664570
[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 18664572

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate (CID 101336884) is [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](CC(O)[C@H](O)[C@H]2NC[C@@H](F)[C@@H]2O)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?
The InChIKey is GOBRJEXUNUNGTE-IDDWLMFKSA-N. The full InChI is InChI=1S/C35H48FNO10/c1-43-28(39)18-12-4-2-3-5-13-19-44-35-33(47-34(42)24-16-10-7-11-17-24)32(45-22-23-14-8-6-9-15-23)27(46-35)20-26(38)31(41)29-30(40)25(36)21-37-29/h6-11,14-17,25-27,29-33,35,37-38,40-41H,2-5,12-13,18-22H2,1H3/t25-,26?,27-,29+,30+,31+,32-,33+,35+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?
[(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate has a molecular weight of 661.76 g/mol, XLogP of 3.23, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 101336884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).