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

C27H37ClN2O7 — CID 58373342

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

(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 58373342) has the molecular formula C27H37ClN2O7 and a molecular weight of 537.05 g/mol. Its IUPAC name is (6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 58373342
• Molecular Formula: C27H37ClN2O7
• Molecular Weight: 537.05 g/mol
• Exact Mass: 536.23
• IUPAC Name: (6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: CCOCOc1cc(O)c2c(c1Cl)CC(NOCC(=O)N1CCCCC1)/C=C/CC/C=C/CCOC2=O
• InChI: InChI=1S/C27H37ClN2O7/c1-2-34-19-36-23-17-22(31)25-21(26(23)28)16-20(12-8-5-3-4-6-11-15-35-27(25)33)29-37-18-24(32)30-13-9-7-10-14-30/h4,6,8,12,17,20,29,31H,2-3,5,7,9-11,13-16,18-19H2,1H3/b6-4+,12-8+
• InChIKey: YZIYQHQBXXXNCN-RZYXTZOYSA-N
• XLogP: 4.32
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.05
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58373342) is (6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is CCOCOc1cc(O)c2c(c1Cl)CC(NOCC(=O)N1CCCCC1)/C=C/CC/C=C/CCOC2=O.

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

The InChIKey is YZIYQHQBXXXNCN-RZYXTZOYSA-N. The full InChI is InChI=1S/C27H37ClN2O7/c1-2-34-19-36-23-17-22(31)25-21(26(23)28)16-20(12-8-5-3-4-6-11-15-35-27(25)33)29-37-18-24(32)30-13-9-7-10-14-30/h4,6,8,12,17,20,29,31H,2-3,5,7,9-11,13-16,18-19H2,1H3/b6-4+,12-8+.

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

(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 537.05 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 58373342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).