N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C34H50N2O8 — CID 23548154

IUPACN-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
SMILESCCC1OC(=O)C(C)C(=O)C(C)C(C)C2(C)CC(C)/C(=N\C(C)=O)C(C)C(OC/C(=N/OCc3ccccc3)CO2)C1(C)O
InChIInChI=1S/C34H50N2O8/c1-10-28-34(9,40)31-22(4)29(35-25(7)37)20(2)16-33(8,24(6)21(3)30(38)23(5)32(39)44-28)42-19-27(18-41-31)36-43-17-26-14-12-11-13-15-26/h11-15,20-24,28,31,40H,10,16-19H2,1-9H3/b35-29+,36-27-
InChIKeyQYRMGPWIDDYEDC-NYQQLYPBSA-N
MW614.78 g/mol
LogP4.95
Rot. Bonds4

About N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 23548154) has the molecular formula C34H50N2O8 and a molecular weight of 614.78 g/mol. Its IUPAC name is N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

Compound NameN-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
PubChem CID23548154
Molecular FormulaC34H50N2O8
Molecular Weight614.78 g/mol
Exact Mass614.36
IUPAC NameN-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
SMILESCCC1OC(=O)C(C)C(=O)C(C)C(C)C2(C)CC(C)/C(=N\C(C)=O)C(C)C(OC/C(=N/OCc3ccccc3)CO2)C1(C)O
InChIInChI=1S/C34H50N2O8/c1-10-28-34(9,40)31-22(4)29(35-25(7)37)20(2)16-33(8,24(6)21(3)30(38)23(5)32(39)44-28)42-19-27(18-41-31)36-43-17-26-14-12-11-13-15-26/h11-15,20-24,28,31,40H,10,16-19H2,1-9H3/b35-29+,36-27-
InChIKeyQYRMGPWIDDYEDC-NYQQLYPBSA-N
XLogP4.95
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The IUPAC name of N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 23548154) is N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.
What is the SMILES notation for N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The canonical SMILES for N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CCC1OC(=O)C(C)C(=O)C(C)C(C)C2(C)CC(C)/C(=N\C(C)=O)C(C)C(OC/C(=N/OCc3ccccc3)CO2)C1(C)O.
What is the InChIKey of N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The InChIKey is QYRMGPWIDDYEDC-NYQQLYPBSA-N. The full InChI is InChI=1S/C34H50N2O8/c1-10-28-34(9,40)31-22(4)29(35-25(7)37)20(2)16-33(8,24(6)21(3)30(38)23(5)32(39)44-28)42-19-27(18-41-31)36-43-17-26-14-12-11-13-15-26/h11-15,20-24,28,31,40H,10,16-19H2,1-9H3/b35-29+,36-27-.
What are the key properties of N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 614.78 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13Z)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 23548154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).