2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide

C25H29ClN2O7 — CID 10994758

About 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide

2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide (PubChem CID 10994758) has the molecular formula C25H29ClN2O7 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide.

Molecular Properties

• Compound Name: 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide
• PubChem CID: 10994758
• Molecular Formula: C25H29ClN2O7
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide
• SMILES: C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NC2CCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C25H29ClN2O7/c1-14-10-21-20(35-21)9-5-4-8-16(28-33-13-22(31)27-15-6-2-3-7-15)11-17-23(25(32)34-14)18(29)12-19(30)24(17)26/h4-5,8-9,12,14-15,20-21,29-30H,2-3,6-7,10-11,13H2,1H3,(H,27,31)/b8-4+,9-5+,28-16+/t14-,20-,21-/m1/s1
• InChIKey: BDQGPVQEHRFNGB-XNXWCGQTSA-N
• XLogP: 3.55
• TPSA: 129.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide?

The IUPAC name of 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide (CID 10994758) is 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide.

What is the SMILES notation for 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide?

The canonical SMILES for 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NC2CCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.

What is the InChIKey of 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide?

The InChIKey is BDQGPVQEHRFNGB-XNXWCGQTSA-N. The full InChI is InChI=1S/C25H29ClN2O7/c1-14-10-21-20(35-21)9-5-4-8-16(28-33-13-22(31)27-15-6-2-3-7-15)11-17-23(25(32)34-14)18(29)12-19(30)24(17)26/h4-5,8-9,12,14-15,20-21,29-30H,2-3,6-7,10-11,13H2,1H3,(H,27,31)/b8-4+,9-5+,28-16+/t14-,20-,21-/m1/s1.

What are the key properties of 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide?

2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide has a molecular weight of 504.97 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(4R,6R,8R,9Z,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]oxy-N-cyclopentylacetamide is sourced from PubChem (CID 10994758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).