(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C29H43NO6 — CID 176541129

IUPAC(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC[C@@H](C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)[C@@H](O)[C@@H](C)C[C@@]1(CC)O[C@@H]1CC[C@@]1(CC)O[C@@H]1C
InChIInChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24(31)18(4)17-29(9-3)23(36-29)15-16-28(8-2)20(6)35-28/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1
InChIKeyPLMSSXURLNIBST-CWZDORBJSA-N
MW501.66 g/mol
LogP5.40
Rot. Bonds12

About (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 176541129) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID176541129
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC[C@@H](C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)[C@@H](O)[C@@H](C)C[C@@]1(CC)O[C@@H]1CC[C@@]1(CC)O[C@@H]1C
InChIInChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24(31)18(4)17-29(9-3)23(36-29)15-16-28(8-2)20(6)35-28/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1
InChIKeyPLMSSXURLNIBST-CWZDORBJSA-N
XLogP5.40
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 176541129) is (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC[C@@H](C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)[C@@H](O)[C@@H](C)C[C@@]1(CC)O[C@@H]1CC[C@@]1(CC)O[C@@H]1C.
What is the InChIKey of (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is PLMSSXURLNIBST-CWZDORBJSA-N. The full InChI is InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24(31)18(4)17-29(9-3)23(36-29)15-16-28(8-2)20(6)35-28/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1.
What are the key properties of (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 501.66 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 176541129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).