(6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C24H31ClN2O6 — CID 138492068

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

(6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 138492068) has the molecular formula C24H31ClN2O6 and a molecular weight of 478.97 g/mol. Its IUPAC name is (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 138492068
• Molecular Formula: C24H31ClN2O6
• Molecular Weight: 478.97 g/mol
• Exact Mass: 478.19
• IUPAC Name: (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: O=C1OCC/C=C/CC/C=C/C(=N\OCC(O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c21
• InChI: InChI=1S/C24H31ClN2O6/c25-23-18-14-17(26-33-16-21(30)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-32-24(31)22(18)19(28)15-20(23)29/h2,4,6,10,15,21,28-30H,1,3,5,7-9,11-14,16H2/b4-2+,10-6+,26-17+
• InChIKey: IFEVRCNUJWVPRL-IKYPLCSFSA-N
• XLogP: 3.92
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.97
LogP ≤ 5	3.92
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 (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 138492068) is (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-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 (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is O=C1OCC/C=C/CC/C=C/C(=N\OCC(O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c21.

What is the InChIKey of (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is IFEVRCNUJWVPRL-IKYPLCSFSA-N. The full InChI is InChI=1S/C24H31ClN2O6/c25-23-18-14-17(26-33-16-21(30)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-32-24(31)22(18)19(28)15-20(23)29/h2,4,6,10,15,21,28-30H,1,3,5,7-9,11-14,16H2/b4-2+,10-6+,26-17+.

What are the key properties of (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-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 478.97 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-hydroxy-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 138492068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).