(6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C32H42ClN3O8 — CID 123791530

About (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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 123791530) has the molecular formula C32H42ClN3O8 and a molecular weight of 632.15 g/mol. Its IUPAC name is (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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: (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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: 123791530
• Molecular Formula: C32H42ClN3O8
• Molecular Weight: 632.15 g/mol
• Exact Mass: 631.27
• IUPAC Name: (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: CC1C/C=C/[C@@H](OCC(=O)N2CCCCC2)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C32H42ClN3O8/c1-22-10-8-12-24(42-20-28(39)35-14-4-2-5-15-35)13-9-11-23(34-43-21-29(40)36-16-6-3-7-17-36)18-25-30(32(41)44-22)26(37)19-27(38)31(25)33/h8-9,11-12,19,22,24,37-38H,2-7,10,13-18,20-21H2,1H3/b11-9+,12-8+,34-23+/t22?,24-/m1/s1
• InChIKey: CZNJLJJMYDUZGM-LTYQRIEBSA-N
• XLogP: 4.53
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.15
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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 (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 123791530) is (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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 (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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 (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is CC1C/C=C/[C@@H](OCC(=O)N2CCCCC2)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.

What is the InChIKey of (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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 CZNJLJJMYDUZGM-LTYQRIEBSA-N. The full InChI is InChI=1S/C32H42ClN3O8/c1-22-10-8-12-24(42-20-28(39)35-14-4-2-5-15-35)13-9-11-23(34-43-21-29(40)36-16-6-3-7-17-36)18-25-30(32(41)44-22)26(37)19-27(38)31(25)33/h8-9,11-12,19,22,24,37-38H,2-7,10,13-18,20-21H2,1H3/b11-9+,12-8+,34-23+/t22?,24-/m1/s1.

What are the key properties of (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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 632.15 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8S,10E,12Z)-15-chloro-16,18-dihydroxy-4-methyl-8-(2-oxo-2-piperidin-1-ylethoxy)-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 123791530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).