N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide

C31H44ClN3O6 — CID 89167096

IUPACN-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide
SMILESCC(=O)NCCCOC1/C=C/C[C@@H](C)OCc2c(C)cc(O)c(Cl)c2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1
InChIInChI=1S/C31H44ClN3O6/c1-22-18-29(37)31(32)27-19-25(34-41-21-30(38)35-15-5-4-6-16-35)11-8-13-26(39-17-9-14-33-24(3)36)12-7-10-23(2)40-20-28(22)27/h7-8,11-12,18,23,26,37H,4-6,9-10,13-17,19-21H2,1-3H3,(H,33,36)/b11-8+,12-7+,34-25-/t23-,26?/m1/s1
InChIKeyFQJYQQJSSVPFDQ-VUGOJDCQSA-N
MW590.16 g/mol
LogP5.00
Rot. Bonds8

About N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide

N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide (PubChem CID 89167096) has the molecular formula C31H44ClN3O6 and a molecular weight of 590.16 g/mol. Its IUPAC name is N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide
PubChem CID89167096
Molecular FormulaC31H44ClN3O6
Molecular Weight590.16 g/mol
Exact Mass589.29
IUPAC NameN-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide
SMILESCC(=O)NCCCOC1/C=C/C[C@@H](C)OCc2c(C)cc(O)c(Cl)c2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1
InChIInChI=1S/C31H44ClN3O6/c1-22-18-29(37)31(32)27-19-25(34-41-21-30(38)35-15-5-4-6-16-35)11-8-13-26(39-17-9-14-33-24(3)36)12-7-10-23(2)40-20-28(22)27/h7-8,11-12,18,23,26,37H,4-6,9-10,13-17,19-21H2,1-3H3,(H,33,36)/b11-8+,12-7+,34-25-/t23-,26?/m1/s1
InChIKeyFQJYQQJSSVPFDQ-VUGOJDCQSA-N
XLogP5.00
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide?
The IUPAC name of N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide (CID 89167096) is N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide.
What is the SMILES notation for N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide?
The canonical SMILES for N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide is CC(=O)NCCCOC1/C=C/C[C@@H](C)OCc2c(C)cc(O)c(Cl)c2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1.
What is the InChIKey of N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide?
The InChIKey is FQJYQQJSSVPFDQ-VUGOJDCQSA-N. The full InChI is InChI=1S/C31H44ClN3O6/c1-22-18-29(37)31(32)27-19-25(34-41-21-30(38)35-15-5-4-6-16-35)11-8-13-26(39-17-9-14-33-24(3)36)12-7-10-23(2)40-20-28(22)27/h7-8,11-12,18,23,26,37H,4-6,9-10,13-17,19-21H2,1-3H3,(H,33,36)/b11-8+,12-7+,34-25-/t23-,26?/m1/s1.
What are the key properties of N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide?
N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide has a molecular weight of 590.16 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4R,6E,10E,12E)-15-chloro-16-hydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide is sourced from PubChem (CID 89167096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).