1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one

C26H31ClN2O7 — CID 23376562

About 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one

1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one (PubChem CID 23376562) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 g/mol. Its IUPAC name is 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one
• PubChem CID: 23376562
• Molecular Formula: C26H31ClN2O7
• Molecular Weight: 518.99 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one
• SMILES: CC1CC2OC2/C=C/C=C/C(=N\OCCN2CCCCCC2=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C26H31ClN2O7/c1-16-13-22-21(36-22)8-5-4-7-17(28-34-12-11-29-10-6-2-3-9-23(29)32)14-18-24(26(33)35-16)19(30)15-20(31)25(18)27/h4-5,7-8,15-16,21-22,30-31H,2-3,6,9-14H2,1H3/b7-4+,8-5+,28-17+
• InChIKey: BXWVVENRXJHYAI-CFKHTKQJSA-N
• XLogP: 3.90
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.99
LogP ≤ 5	3.90
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one?

The IUPAC name of 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one (CID 23376562) is 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one.

What is the SMILES notation for 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one?

The canonical SMILES for 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one is CC1CC2OC2/C=C/C=C/C(=N\OCCN2CCCCCC2=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.

What is the InChIKey of 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one?

The InChIKey is BXWVVENRXJHYAI-CFKHTKQJSA-N. The full InChI is InChI=1S/C26H31ClN2O7/c1-16-13-22-21(36-22)8-5-4-7-17(28-34-12-11-29-10-6-2-3-9-23(29)32)14-18-24(26(33)35-16)19(30)15-20(31)25(18)27/h4-5,7-8,15-16,21-22,30-31H,2-3,6,9-14H2,1H3/b7-4+,8-5+,28-17+.

What are the key properties of 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one?

1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one has a molecular weight of 518.99 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one is sourced from PubChem (CID 23376562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).