(4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C27H36N2O7 — CID 56970695

About (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 56970695) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• PubChem CID: 56970695
• Molecular Formula: C27H36N2O7
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.25
• IUPAC Name: (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• SMILES: CCc1c(O)cc(O)c2c1CC(=N/OCC(=O)N1CCCCC1)/C=C/C[C@@H](O)/C=C/C[C@@H](C)OC2=O
• InChI: InChI=1S/C27H36N2O7/c1-3-21-22-15-19(28-35-17-25(33)29-13-5-4-6-14-29)10-8-12-20(30)11-7-9-18(2)36-27(34)26(22)24(32)16-23(21)31/h7-8,10-11,16,18,20,30-32H,3-6,9,12-15,17H2,1-2H3/b10-8+,11-7+,28-19+/t18-,20+/m1/s1
• InChIKey: BTGPNMUCGQJDOS-CDNGIKJNSA-N
• XLogP: 3.40
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The IUPAC name of (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 56970695) is (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

What is the SMILES notation for (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The canonical SMILES for (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is CCc1c(O)cc(O)c2c1CC(=N/OCC(=O)N1CCCCC1)/C=C/C[C@@H](O)/C=C/C[C@@H](C)OC2=O.

What is the InChIKey of (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The InChIKey is BTGPNMUCGQJDOS-CDNGIKJNSA-N. The full InChI is InChI=1S/C27H36N2O7/c1-3-21-22-15-19(28-35-17-25(33)29-13-5-4-6-14-29)10-8-12-20(30)11-7-9-18(2)36-27(34)26(22)24(32)16-23(21)31/h7-8,10-11,16,18,20,30-32H,3-6,9,12-15,17H2,1-2H3/b10-8+,11-7+,28-19+/t18-,20+/m1/s1.

What are the key properties of (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

(4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 500.59 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6E,8R,10E,12Z)-15-ethyl-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 56970695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).