2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide

C30H34ClN3O7 — CID 172967280

About 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide

2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide (PubChem CID 172967280) has the molecular formula C30H34ClN3O7 and a molecular weight of 584.07 g/mol. Its IUPAC name is 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide
• PubChem CID: 172967280
• Molecular Formula: C30H34ClN3O7
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.21
• IUPAC Name: 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide
• SMILES: CCN(CC)c1ccc(NC(=O)CO/N=C2\C=C/C=C\[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3C2)cc1
• InChI: InChI=1S/C30H34ClN3O7/c1-4-34(5-2)21-12-10-19(11-13-21)32-27(37)17-39-33-20-8-6-7-9-25-26(41-25)14-18(3)40-30(38)28-22(15-20)29(31)24(36)16-23(28)35/h6-13,16,18,25-26,35-36H,4-5,14-15,17H2,1-3H3,(H,32,37)/b8-6?,9-7-,33-20+/t18-,25-,26-/m1/s1
• InChIKey: YNDANYSKUQCMHH-VTNFZOSTSA-N
• XLogP: 4.98
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide?

The IUPAC name of 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide (CID 172967280) is 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide?

The canonical SMILES for 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(NC(=O)CO/N=C2\C=C/C=C\[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3C2)cc1.

What is the InChIKey of 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide?

The InChIKey is YNDANYSKUQCMHH-VTNFZOSTSA-N. The full InChI is InChI=1S/C30H34ClN3O7/c1-4-34(5-2)21-12-10-19(11-13-21)32-27(37)17-39-33-20-8-6-7-9-25-26(41-25)14-18(3)40-30(38)28-22(15-20)29(31)24(36)16-23(28)35/h6-13,16,18,25-26,35-36H,4-5,14-15,17H2,1-3H3,(H,32,37)/b8-6?,9-7-,33-20+/t18-,25-,26-/m1/s1.

What are the key properties of 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide?

2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide has a molecular weight of 584.07 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 172967280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).