[(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate

C53H75NO17S3 — CID 135023490

IUPAC[(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate
SMILESC[C@H]([C@H]1C[C@H](CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)C[C@H](CC[C@@H](OS(C)(=O)=O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)OCc2ccccc2)OC(C)(C)O1)[C@@H](CC[C@@H](C)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C53H75NO17S3/c1-36(64-33-40-19-13-10-14-20-40)25-28-48(70-73(8,60)61)38(3)50-32-44(67-53(5,6)68-50)27-30-47(69-72(7,58)59)37(2)46(55)31-43(65-34-41-21-15-11-16-22-41)26-29-49(71-74(9,62)63)39(4)51(56)54-45(35-66-52(54)57)42-23-17-12-18-24-42/h10-24,36-39,43-45,47-50H,25-35H2,1-9H3/t36-,37+,38+,39+,43+,44+,45-,47+,48-,49-,50-/m1/s1
InChIKeyXRIIAWSIBYOCGE-BFPZFCFQSA-N
MW1094.37 g/mol
LogP8.05
Rot. Bonds30

About [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate

[(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate (PubChem CID 135023490) has the molecular formula C53H75NO17S3 and a molecular weight of 1094.37 g/mol. Its IUPAC name is [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate
PubChem CID135023490
Molecular FormulaC53H75NO17S3
Molecular Weight1094.37 g/mol
Exact Mass1093.42
IUPAC Name[(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate
SMILESC[C@H]([C@H]1C[C@H](CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)C[C@H](CC[C@@H](OS(C)(=O)=O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)OCc2ccccc2)OC(C)(C)O1)[C@@H](CC[C@@H](C)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C53H75NO17S3/c1-36(64-33-40-19-13-10-14-20-40)25-28-48(70-73(8,60)61)38(3)50-32-44(67-53(5,6)68-50)27-30-47(69-72(7,58)59)37(2)46(55)31-43(65-34-41-21-15-11-16-22-41)26-29-49(71-74(9,62)63)39(4)51(56)54-45(35-66-52(54)57)42-23-17-12-18-24-42/h10-24,36-39,43-45,47-50H,25-35H2,1-9H3/t36-,37+,38+,39+,43+,44+,45-,47+,48-,49-,50-/m1/s1
InChIKeyXRIIAWSIBYOCGE-BFPZFCFQSA-N
XLogP8.05
TPSA230.71 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.37
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate?
The IUPAC name of [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate (CID 135023490) is [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate?
The canonical SMILES for [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate is C[C@H]([C@H]1C[C@H](CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)C[C@H](CC[C@@H](OS(C)(=O)=O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)OCc2ccccc2)OC(C)(C)O1)[C@@H](CC[C@@H](C)OCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate?
The InChIKey is XRIIAWSIBYOCGE-BFPZFCFQSA-N. The full InChI is InChI=1S/C53H75NO17S3/c1-36(64-33-40-19-13-10-14-20-40)25-28-48(70-73(8,60)61)38(3)50-32-44(67-53(5,6)68-50)27-30-47(69-72(7,58)59)37(2)46(55)31-43(65-34-41-21-15-11-16-22-41)26-29-49(71-74(9,62)63)39(4)51(56)54-45(35-66-52(54)57)42-23-17-12-18-24-42/h10-24,36-39,43-45,47-50H,25-35H2,1-9H3/t36-,37+,38+,39+,43+,44+,45-,47+,48-,49-,50-/m1/s1.
What are the key properties of [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate?
[(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate has a molecular weight of 1094.37 g/mol, XLogP of 8.05, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,7S,10R,11S)-1-[(4S,6R)-2,2-dimethyl-6-[(2R,3R,6R)-3-methylsulfonyloxy-6-phenylmethoxyheptan-2-yl]-1,3-dioxan-4-yl]-4,11-dimethyl-10-methylsulfonyloxy-5,12-dioxo-12-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-7-phenylmethoxydodecan-3-yl] methanesulfonate is sourced from PubChem (CID 135023490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).