[(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate

C44H67NO14S2 — CID 44604404

IUPAC[(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate
SMILESCCC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)OS(C)(=O)=O)OCOC
InChIInChI=1S/C44H67NO14S2/c1-10-17-35(55-29-52-7)26-36(58-60(8,48)49)22-23-39-31(3)41(57-44(5,6)56-39)30(2)38(53-27-33-18-13-11-14-19-33)24-25-40(59-61(9,50)51)32(4)42(46)45-37(28-54-43(45)47)34-20-15-12-16-21-34/h11-16,18-21,30-32,35-41H,10,17,22-29H2,1-9H3/t30-,31-,32-,35+,36-,37+,38+,39-,40+,41-/m1/s1
InChIKeyVVQVQCKMWKXLJD-NPDRQMDSSA-N
MW898.15 g/mol
LogP7.15
Rot. Bonds25

About [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate

[(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate (PubChem CID 44604404) has the molecular formula C44H67NO14S2 and a molecular weight of 898.15 g/mol. Its IUPAC name is [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate
PubChem CID44604404
Molecular FormulaC44H67NO14S2
Molecular Weight898.15 g/mol
Exact Mass897.40
IUPAC Name[(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate
SMILESCCC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)OS(C)(=O)=O)OCOC
InChIInChI=1S/C44H67NO14S2/c1-10-17-35(55-29-52-7)26-36(58-60(8,48)49)22-23-39-31(3)41(57-44(5,6)56-39)30(2)38(53-27-33-18-13-11-14-19-33)24-25-40(59-61(9,50)51)32(4)42(46)45-37(28-54-43(45)47)34-20-15-12-16-21-34/h11-16,18-21,30-32,35-41H,10,17,22-29H2,1-9H3/t30-,31-,32-,35+,36-,37+,38+,39-,40+,41-/m1/s1
InChIKeyVVQVQCKMWKXLJD-NPDRQMDSSA-N
XLogP7.15
TPSA179.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.15
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate?
The IUPAC name of [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate (CID 44604404) is [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate is CCC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)OS(C)(=O)=O)OCOC.
What is the InChIKey of [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate?
The InChIKey is VVQVQCKMWKXLJD-NPDRQMDSSA-N. The full InChI is InChI=1S/C44H67NO14S2/c1-10-17-35(55-29-52-7)26-36(58-60(8,48)49)22-23-39-31(3)41(57-44(5,6)56-39)30(2)38(53-27-33-18-13-11-14-19-33)24-25-40(59-61(9,50)51)32(4)42(46)45-37(28-54-43(45)47)34-20-15-12-16-21-34/h11-16,18-21,30-32,35-41H,10,17,22-29H2,1-9H3/t30-,31-,32-,35+,36-,37+,38+,39-,40+,41-/m1/s1.
What are the key properties of [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate?
[(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate has a molecular weight of 898.15 g/mol, XLogP of 7.15, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-(methoxymethoxy)-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2R,3S,6S,7R)-7-methyl-6-methylsulfonyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylmethoxyoctan-2-yl]-1,3-dioxan-4-yl]octan-3-yl] methanesulfonate is sourced from PubChem (CID 44604404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).