methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate

C48H59NO17S — CID 154711314

IUPACmethyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate
SMILESCOC(=O)C1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S1
InChIInChI=1S/C48H59NO17S/c1-29(50)49-40-37(63-31(3)52)23-48(47(55)57-7,67-45(40)42(65-33(5)54)38(64-32(4)53)27-58-30(2)51)62-28-39-41(59-24-34-17-11-8-12-18-34)43(60-25-35-19-13-9-14-20-35)44(46(56-6)66-39)61-26-36-21-15-10-16-22-36/h8-22,37-46H,23-28H2,1-7H3,(H,49,50)/t37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,48?/m1/s1
InChIKeyZRXBAGIOQTWJHX-MRFLFNTASA-N
MW954.06 g/mol
LogP4.37
Rot. Bonds22

About methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate

methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate (PubChem CID 154711314) has the molecular formula C48H59NO17S and a molecular weight of 954.06 g/mol. Its IUPAC name is methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate
PubChem CID154711314
Molecular FormulaC48H59NO17S
Molecular Weight954.06 g/mol
Exact Mass953.35
IUPAC Namemethyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate
SMILESCOC(=O)C1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S1
InChIInChI=1S/C48H59NO17S/c1-29(50)49-40-37(63-31(3)52)23-48(47(55)57-7,67-45(40)42(65-33(5)54)38(64-32(4)53)27-58-30(2)51)62-28-39-41(59-24-34-17-11-8-12-18-34)43(60-25-35-19-13-9-14-20-35)44(46(56-6)66-39)61-26-36-21-15-10-16-22-36/h8-22,37-46H,23-28H2,1-7H3,(H,49,50)/t37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,48?/m1/s1
InChIKeyZRXBAGIOQTWJHX-MRFLFNTASA-N
XLogP4.37
TPSA215.98 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.06
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate?
The IUPAC name of methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate (CID 154711314) is methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate.
What is the SMILES notation for methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate?
The canonical SMILES for methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate is COC(=O)C1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S1.
What is the InChIKey of methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate?
The InChIKey is ZRXBAGIOQTWJHX-MRFLFNTASA-N. The full InChI is InChI=1S/C48H59NO17S/c1-29(50)49-40-37(63-31(3)52)23-48(47(55)57-7,67-45(40)42(65-33(5)54)38(64-32(4)53)27-58-30(2)51)62-28-39-41(59-24-34-17-11-8-12-18-34)43(60-25-35-19-13-9-14-20-35)44(46(56-6)66-39)61-26-36-21-15-10-16-22-36/h8-22,37-46H,23-28H2,1-7H3,(H,49,50)/t37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,48?/m1/s1.
What are the key properties of methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate?
methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate has a molecular weight of 954.06 g/mol, XLogP of 4.37, 22 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-4-acetyloxy-2-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate is sourced from PubChem (CID 154711314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).