(4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C25H32N2O6 — CID 24898671

IUPAC(4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC[C@@H]1C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C25H32N2O6/c1-18-10-6-3-2-4-7-11-20(26-32-17-23(30)27-12-8-5-9-13-27)14-19-15-21(28)16-22(29)24(19)25(31)33-18/h3,6-7,11,15-16,18,28-29H,2,4-5,8-10,12-14,17H2,1H3/b6-3+,11-7+,26-20-/t18-/m1/s1
InChIKeyVZVRACFMIZZMJB-SHWGKNIPSA-N
MW456.54 g/mol
LogP3.87
Rot. Bonds3

About (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 24898671) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID24898671
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC[C@@H]1C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C25H32N2O6/c1-18-10-6-3-2-4-7-11-20(26-32-17-23(30)27-12-8-5-9-13-27)14-19-15-21(28)16-22(29)24(19)25(31)33-18/h3,6-7,11,15-16,18,28-29H,2,4-5,8-10,12-14,17H2,1H3/b6-3+,11-7+,26-20-/t18-/m1/s1
InChIKeyVZVRACFMIZZMJB-SHWGKNIPSA-N
XLogP3.87
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 24898671) is (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is C[C@@H]1C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is VZVRACFMIZZMJB-SHWGKNIPSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-18-10-6-3-2-4-7-11-20(26-32-17-23(30)27-12-8-5-9-13-27)14-19-15-21(28)16-22(29)24(19)25(31)33-18/h3,6-7,11,15-16,18,28-29H,2,4-5,8-10,12-14,17H2,1H3/b6-3+,11-7+,26-20-/t18-/m1/s1.
What are the key properties of (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 456.54 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E,10E,12E)-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 24898671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).