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

C28H38N2O6 — CID 147122779

IUPAC(6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCCCC1C/C=C/CC/C(C)=C/C(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C28H38N2O6/c1-3-10-24-12-7-4-6-11-20(2)15-22(29-35-19-26(33)30-13-8-5-9-14-30)16-21-17-23(31)18-25(32)27(21)28(34)36-24/h4,7,15,17-18,24,31-32H,3,5-6,8-14,16,19H2,1-2H3/b7-4+,20-15+,29-22?
InChIKeyBORWZKUJIODZHH-RVTIZXTFSA-N
MW498.62 g/mol
LogP5.04
Rot. Bonds5

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

(6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 147122779) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID147122779
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name(6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCCCC1C/C=C/CC/C(C)=C/C(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C28H38N2O6/c1-3-10-24-12-7-4-6-11-20(2)15-22(29-35-19-26(33)30-13-8-5-9-14-30)16-21-17-23(31)18-25(32)27(21)28(34)36-24/h4,7,15,17-18,24,31-32H,3,5-6,8-14,16,19H2,1-2H3/b7-4+,20-15+,29-22?
InChIKeyBORWZKUJIODZHH-RVTIZXTFSA-N
XLogP5.04
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.04
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 (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 147122779) is (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is CCCC1C/C=C/CC/C(C)=C/C(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is BORWZKUJIODZHH-RVTIZXTFSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-3-10-24-12-7-4-6-11-20(2)15-22(29-35-19-26(33)30-13-8-5-9-14-30)16-21-17-23(31)18-25(32)27(21)28(34)36-24/h4,7,15,17-18,24,31-32H,3,5-6,8-14,16,19H2,1-2H3/b7-4+,20-15+,29-22?.
What are the key properties of (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 498.62 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-16,18-dihydroxy-10-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 147122779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).