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

C26H34N2O6 — CID 58422006

IUPAC(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC/C1=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1
InChIInChI=1S/C26H34N2O6/c1-18-9-5-3-6-10-19(2)34-26(32)25-20(15-22(29)16-23(25)30)14-21(13-18)27-33-17-24(31)28-11-7-4-8-12-28/h3,6,13,15-16,19,29-30H,4-5,7-12,14,17H2,1-2H3/b6-3+,18-13+,27-21-/t19-/m1/s1
InChIKeyJUWUEXQUMZEGIE-WTVBOAHDSA-N
MW470.57 g/mol
LogP4.26
Rot. Bonds3

About (4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-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-4,10-dimethyl-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 58422006) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is (4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-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-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID58422006
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC/C1=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1
InChIInChI=1S/C26H34N2O6/c1-18-9-5-3-6-10-19(2)34-26(32)25-20(15-22(29)16-23(25)30)14-21(13-18)27-33-17-24(31)28-11-7-4-8-12-28/h3,6,13,15-16,19,29-30H,4-5,7-12,14,17H2,1-2H3/b6-3+,18-13+,27-21-/t19-/m1/s1
InChIKeyJUWUEXQUMZEGIE-WTVBOAHDSA-N
XLogP4.26
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.26
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-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-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58422006) is (4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-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-4,10-dimethyl-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-4,10-dimethyl-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/C1=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)C/C=C/CC1.
What is the InChIKey of (4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-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 JUWUEXQUMZEGIE-WTVBOAHDSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-18-9-5-3-6-10-19(2)34-26(32)25-20(15-22(29)16-23(25)30)14-21(13-18)27-33-17-24(31)28-11-7-4-8-12-28/h3,6,13,15-16,19,29-30H,4-5,7-12,14,17H2,1-2H3/b6-3+,18-13+,27-21-/t19-/m1/s1.
What are the key properties of (4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-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-4,10-dimethyl-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 470.57 g/mol, XLogP of 4.26, 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-4,10-dimethyl-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 58422006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).