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

C26H32ClN5O6 — CID 58421941

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

(6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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 58421941) has the molecular formula C26H32ClN5O6 and a molecular weight of 546.02 g/mol. Its IUPAC name is (6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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: 58421941
• Molecular Formula: C26H32ClN5O6
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.20
• IUPAC Name: (6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: [N-]=[N+]=NCCC1C/C=C/CC/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C26H32ClN5O6/c27-25-20-15-18(30-37-17-23(35)32-13-7-4-8-14-32)9-5-2-1-3-6-10-19(11-12-29-31-28)38-26(36)24(20)21(33)16-22(25)34/h3,5-6,9,16,19,33-34H,1-2,4,7-8,10-15,17H2/b6-3+,9-5+,30-18+
• InChIKey: CFJUKVALPMLTLJ-VZRGQLDLSA-N
• XLogP: 5.20
• TPSA: 157.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58421941) is (6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is [N-]=[N+]=NCCC1C/C=C/CC/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.

What is the InChIKey of (6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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 CFJUKVALPMLTLJ-VZRGQLDLSA-N. The full InChI is InChI=1S/C26H32ClN5O6/c27-25-20-15-18(30-37-17-23(35)32-13-7-4-8-14-32)9-5-2-1-3-6-10-19(11-12-29-31-28)38-26(36)24(20)21(33)16-22(25)34/h3,5-6,9,16,19,33-34H,1-2,4,7-8,10-15,17H2/b6-3+,9-5+,30-18+.

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

(6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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 546.02 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-dihydroxy-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 58421941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).