N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide

C33H59NO4S — CID 71680009

IUPACN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2cccs2)O1
InChIInChI=1S/C33H59NO4S/c1-2-3-4-5-6-7-8-11-14-17-21-28(35)30-24-25-31(38-30)29(36)22-18-15-12-9-10-13-16-19-26-34-33(37)32-23-20-27-39-32/h20,23,27-31,35-36H,2-19,21-22,24-26H2,1H3,(H,34,37)/t28-,29-,30-,31-/m1/s1
InChIKeyMJRXFERXYOMFGC-OMRVPHBLSA-N
MW565.91 g/mol
LogP8.57
Rot. Bonds25

About N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide

N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide (PubChem CID 71680009) has the molecular formula C33H59NO4S and a molecular weight of 565.91 g/mol. Its IUPAC name is N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide
PubChem CID71680009
Molecular FormulaC33H59NO4S
Molecular Weight565.91 g/mol
Exact Mass565.42
IUPAC NameN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2cccs2)O1
InChIInChI=1S/C33H59NO4S/c1-2-3-4-5-6-7-8-11-14-17-21-28(35)30-24-25-31(38-30)29(36)22-18-15-12-9-10-13-16-19-26-34-33(37)32-23-20-27-39-32/h20,23,27-31,35-36H,2-19,21-22,24-26H2,1H3,(H,34,37)/t28-,29-,30-,31-/m1/s1
InChIKeyMJRXFERXYOMFGC-OMRVPHBLSA-N
XLogP8.57
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide?
The IUPAC name of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide (CID 71680009) is N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2cccs2)O1.
What is the InChIKey of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide?
The InChIKey is MJRXFERXYOMFGC-OMRVPHBLSA-N. The full InChI is InChI=1S/C33H59NO4S/c1-2-3-4-5-6-7-8-11-14-17-21-28(35)30-24-25-31(38-30)29(36)22-18-15-12-9-10-13-16-19-26-34-33(37)32-23-20-27-39-32/h20,23,27-31,35-36H,2-19,21-22,24-26H2,1H3,(H,34,37)/t28-,29-,30-,31-/m1/s1.
What are the key properties of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide?
N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide has a molecular weight of 565.91 g/mol, XLogP of 8.57, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]thiophene-2-carboxamide is sourced from PubChem (CID 71680009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).