(4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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

C27H35ClN2O5 — CID 89167153

About (4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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)-15-chloro-18-ethyl-16-hydroxy-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 89167153) has the molecular formula C27H35ClN2O5 and a molecular weight of 503.04 g/mol. Its IUPAC name is (4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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)-15-chloro-18-ethyl-16-hydroxy-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: 89167153
• Molecular Formula: C27H35ClN2O5
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.22
• IUPAC Name: (4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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
• SMILES: CCc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)C/C=C/CC/C=C/C(=N/OCC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C27H35ClN2O5/c1-3-20-16-23(31)26(28)22-17-21(29-34-18-24(32)30-14-10-7-11-15-30)13-9-6-4-5-8-12-19(2)35-27(33)25(20)22/h5,8-9,13,16,19,31H,3-4,6-7,10-12,14-15,17-18H2,1-2H3/b8-5+,13-9+,29-21-/t19-/m1/s1
• InChIKey: PSOULOKIOJKUPZ-XIXBLPNDSA-N
• XLogP: 5.38
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-15-chloro-18-ethyl-16-hydroxy-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)-15-chloro-18-ethyl-16-hydroxy-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 89167153) is (4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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)-15-chloro-18-ethyl-16-hydroxy-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)-15-chloro-18-ethyl-16-hydroxy-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 CCc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)C/C=C/CC/C=C/C(=N/OCC(=O)N1CCCCC1)C2.

What is the InChIKey of (4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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 PSOULOKIOJKUPZ-XIXBLPNDSA-N. The full InChI is InChI=1S/C27H35ClN2O5/c1-3-20-16-23(31)26(28)22-17-21(29-34-18-24(32)30-14-10-7-11-15-30)13-9-6-4-5-8-12-19(2)35-27(33)25(20)22/h5,8-9,13,16,19,31H,3-4,6-7,10-12,14-15,17-18H2,1-2H3/b8-5+,13-9+,29-21-/t19-/m1/s1.

What are the key properties of (4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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)-15-chloro-18-ethyl-16-hydroxy-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 503.04 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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 89167153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).