[(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate

C39H45NO8 — CID 134972946

IUPAC[(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate
SMILESCC(=O)N[C@@H](C(OC(C)=O)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1)[C@H](CO)OCc1ccccc1
InChIInChI=1S/C39H45NO8/c1-29(42)40-37(35(23-41)45-25-32-17-9-4-10-18-32)39(48-30(2)43)38(47-27-34-21-13-6-14-22-34)36(46-26-33-19-11-5-12-20-33)28-44-24-31-15-7-3-8-16-31/h3-22,35-39,41H,23-28H2,1-2H3,(H,40,42)/t35-,36+,37+,38+,39?/m0/s1
InChIKeyFRVSYFUYWCLRGO-CZHXOIKLSA-N
MW655.79 g/mol
LogP5.39
Rot. Bonds20

About [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate

[(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate (PubChem CID 134972946) has the molecular formula C39H45NO8 and a molecular weight of 655.79 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate
PubChem CID134972946
Molecular FormulaC39H45NO8
Molecular Weight655.79 g/mol
Exact Mass655.31
IUPAC Name[(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate
SMILESCC(=O)N[C@@H](C(OC(C)=O)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1)[C@H](CO)OCc1ccccc1
InChIInChI=1S/C39H45NO8/c1-29(42)40-37(35(23-41)45-25-32-17-9-4-10-18-32)39(48-30(2)43)38(47-27-34-21-13-6-14-22-34)36(46-26-33-19-11-5-12-20-33)28-44-24-31-15-7-3-8-16-31/h3-22,35-39,41H,23-28H2,1-2H3,(H,40,42)/t35-,36+,37+,38+,39?/m0/s1
InChIKeyFRVSYFUYWCLRGO-CZHXOIKLSA-N
XLogP5.39
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate?
The IUPAC name of [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate (CID 134972946) is [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate?
The canonical SMILES for [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate is CC(=O)N[C@@H](C(OC(C)=O)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1)[C@H](CO)OCc1ccccc1.
What is the InChIKey of [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate?
The InChIKey is FRVSYFUYWCLRGO-CZHXOIKLSA-N. The full InChI is InChI=1S/C39H45NO8/c1-29(42)40-37(35(23-41)45-25-32-17-9-4-10-18-32)39(48-30(2)43)38(47-27-34-21-13-6-14-22-34)36(46-26-33-19-11-5-12-20-33)28-44-24-31-15-7-3-8-16-31/h3-22,35-39,41H,23-28H2,1-2H3,(H,40,42)/t35-,36+,37+,38+,39?/m0/s1.
What are the key properties of [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate?
[(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate has a molecular weight of 655.79 g/mol, XLogP of 5.39, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6R)-3-acetamido-1-hydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-4-yl] acetate is sourced from PubChem (CID 134972946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).