(4R,6E,10E,12E)-16,18-dihydroxy-4,8-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 58421958

About (4R,6E,10E,12E)-16,18-dihydroxy-4,8-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-4,8-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 58421958) 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-4,8-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-4,8-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: 58421958
• Molecular Formula: C26H34N2O6
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.24
• IUPAC Name: (4R,6E,10E,12E)-16,18-dihydroxy-4,8-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: CC1/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1
• InChI: InChI=1S/C26H34N2O6/c1-18-8-6-10-19(2)34-26(32)25-20(15-22(29)16-23(25)30)14-21(11-7-9-18)27-33-17-24(31)28-12-4-3-5-13-28/h6-8,11,15-16,18-19,29-30H,3-5,9-10,12-14,17H2,1-2H3/b8-6+,11-7+,27-21-/t18?,19-/m1/s1
• InChIKey: YDMUKHFQFWJBBR-IPUKARBOSA-N
• XLogP: 4.11
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (4R,6E,10E,12E)-16,18-dihydroxy-4,8-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-4,8-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 58421958) is (4R,6E,10E,12E)-16,18-dihydroxy-4,8-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-4,8-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-4,8-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 CC1/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1.

What is the InChIKey of (4R,6E,10E,12E)-16,18-dihydroxy-4,8-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 YDMUKHFQFWJBBR-IPUKARBOSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-18-8-6-10-19(2)34-26(32)25-20(15-22(29)16-23(25)30)14-21(11-7-9-18)27-33-17-24(31)28-12-4-3-5-13-28/h6-8,11,15-16,18-19,29-30H,3-5,9-10,12-14,17H2,1-2H3/b8-6+,11-7+,27-21-/t18?,19-/m1/s1.

What are the key properties of (4R,6E,10E,12E)-16,18-dihydroxy-4,8-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-4,8-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 4.11, 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-4,8-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 58421958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).