(4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C33H47NO8 — CID 59052188

IUPAC(4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]([C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)C[C@@H]2CC[C@@H]([C@H](C)C(=O)N3C(=O)OC[C@@H]3c3ccccc3)O2)O1)[C@@H]1CC[C@@H](C)O1
InChIInChI=1S/C33H47NO8/c1-19-10-13-29(40-19)20(2)27(35)16-24-11-14-30(41-24)21(3)28(36)17-25-12-15-31(42-25)22(4)32(37)34-26(18-39-33(34)38)23-8-6-5-7-9-23/h5-9,19-22,24-27,29-31,35H,10-18H2,1-4H3/t19-,20-,21+,22+,24+,25+,26-,27-,29+,30-,31+/m1/s1
InChIKeyODULHNKTGPPIAS-GTQWZLEZSA-N
MW585.74 g/mol
LogP4.99
Rot. Bonds11

About (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 59052188) has the molecular formula C33H47NO8 and a molecular weight of 585.74 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID59052188
Molecular FormulaC33H47NO8
Molecular Weight585.74 g/mol
Exact Mass585.33
IUPAC Name(4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]([C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)C[C@@H]2CC[C@@H]([C@H](C)C(=O)N3C(=O)OC[C@@H]3c3ccccc3)O2)O1)[C@@H]1CC[C@@H](C)O1
InChIInChI=1S/C33H47NO8/c1-19-10-13-29(40-19)20(2)27(35)16-24-11-14-30(41-24)21(3)28(36)17-25-12-15-31(42-25)22(4)32(37)34-26(18-39-33(34)38)23-8-6-5-7-9-23/h5-9,19-22,24-27,29-31,35H,10-18H2,1-4H3/t19-,20-,21+,22+,24+,25+,26-,27-,29+,30-,31+/m1/s1
InChIKeyODULHNKTGPPIAS-GTQWZLEZSA-N
XLogP4.99
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4r,5s)-3-[(2r)-2-{(2s,2'r,4s,5s,5'r)-2,5'-Diethyl-5'-[(1s)-1-Hydroxyethyl]-4-Methyloctahydro-2,2'-Bifuran-5-Yl}butanoyl]-4-Methyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 56684134
(4S)-4-benzyl-3-[(2R)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030321
(4R)-4-benzyl-3-[(2S)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030324
(4S)-4-benzyl-3-[(2R)-2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030325
[(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate
CID 11561319
(4S)-3-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11588284
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11625597
(4R)-3-[(2R)-2-[(2R,5S)-5-[(2S,3S,4S)-3-hydroxy-4-[(2R,5S)-5-[(2S)-2-(methoxymethoxy)pentyl]oxolan-2-yl]pentan-2-yl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 44604405
(4R)-3-[(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 44604407
(2S,3R,6S,9R,10S)-3,10-dihydroxy-2,9-dimethyl-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-6-phenylmethoxydodec-11-ene-1,8-dione
CID 59051921
[(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate
CID 59052062
[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-1-[(2S,5R)-5-[(2R)-3-oxo-4-[(2S,5S)-5-[(2S)-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]oxolan-2-yl]butan-2-yl]oxolan-2-yl]butan-2-yl] (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoate
CID 59052190

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 59052188) is (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is C[C@H]([C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)C[C@@H]2CC[C@@H]([C@H](C)C(=O)N3C(=O)OC[C@@H]3c3ccccc3)O2)O1)[C@@H]1CC[C@@H](C)O1.
What is the InChIKey of (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is ODULHNKTGPPIAS-GTQWZLEZSA-N. The full InChI is InChI=1S/C33H47NO8/c1-19-10-13-29(40-19)20(2)27(35)16-24-11-14-30(41-24)21(3)28(36)17-25-12-15-31(42-25)22(4)32(37)34-26(18-39-33(34)38)23-8-6-5-7-9-23/h5-9,19-22,24-27,29-31,35H,10-18H2,1-4H3/t19-,20-,21+,22+,24+,25+,26-,27-,29+,30-,31+/m1/s1.
What are the key properties of (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 585.74 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-2-hydroxy-3-[(2S,5R)-5-methyloxolan-2-yl]butyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59052188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).