[(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate

C32H39NO8 — CID 134971174

IUPAC[(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate
SMILESCCCCCCC(=O)CCC/C=C/[C@H](O)[C@H]1OC(=O)[C@@](CO)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H39NO8/c1-2-3-4-12-19-25(35)20-13-7-14-21-26(36)27-28(41-30(38)24-17-10-6-11-18-24)32(22-34,31(39)40-27)33-29(37)23-15-8-5-9-16-23/h5-6,8-11,14-18,21,26-28,34,36H,2-4,7,12-13,19-20,22H2,1H3,(H,33,37)/b21-14+/t26-,27+,28-,32-/m0/s1
InChIKeyOSPBKNISYSJLMG-QTTWIYBCSA-N
MW565.66 g/mol
LogP3.93
Rot. Bonds16

About [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate

[(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate (PubChem CID 134971174) has the molecular formula C32H39NO8 and a molecular weight of 565.66 g/mol. Its IUPAC name is [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate
PubChem CID134971174
Molecular FormulaC32H39NO8
Molecular Weight565.66 g/mol
Exact Mass565.27
IUPAC Name[(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate
SMILESCCCCCCC(=O)CCC/C=C/[C@H](O)[C@H]1OC(=O)[C@@](CO)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H39NO8/c1-2-3-4-12-19-25(35)20-13-7-14-21-26(36)27-28(41-30(38)24-17-10-6-11-18-24)32(22-34,31(39)40-27)33-29(37)23-15-8-5-9-16-23/h5-6,8-11,14-18,21,26-28,34,36H,2-4,7,12-13,19-20,22H2,1H3,(H,33,37)/b21-14+/t26-,27+,28-,32-/m0/s1
InChIKeyOSPBKNISYSJLMG-QTTWIYBCSA-N
XLogP3.93
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate (CID 134971174) is [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate is CCCCCCC(=O)CCC/C=C/[C@H](O)[C@H]1OC(=O)[C@@](CO)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate?
The InChIKey is OSPBKNISYSJLMG-QTTWIYBCSA-N. The full InChI is InChI=1S/C32H39NO8/c1-2-3-4-12-19-25(35)20-13-7-14-21-26(36)27-28(41-30(38)24-17-10-6-11-18-24)32(22-34,31(39)40-27)33-29(37)23-15-8-5-9-16-23/h5-6,8-11,14-18,21,26-28,34,36H,2-4,7,12-13,19-20,22H2,1H3,(H,33,37)/b21-14+/t26-,27+,28-,32-/m0/s1.
What are the key properties of [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate?
[(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate has a molecular weight of 565.66 g/mol, XLogP of 3.93, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-benzamido-4-(hydroxymethyl)-2-[(E,1S)-1-hydroxy-7-oxotridec-2-enyl]-5-oxooxolan-3-yl] benzoate is sourced from PubChem (CID 134971174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).