(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C35H41NO4 — CID 52943697

IUPAC(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCCCc4ccccc4)ccc3/C(=N/OCCCc3ccccc3)C[C@@H]12
InChIInChI=1S/C35H41NO4/c1-34-20-11-21-35(2,33(37)38)32(34)25-31(36-40-23-10-17-27-14-7-4-8-15-27)29-19-18-28(24-30(29)34)39-22-9-16-26-12-5-3-6-13-26/h3-8,12-15,18-19,24,32H,9-11,16-17,20-23,25H2,1-2H3,(H,37,38)/b36-31+/t32-,34-,35+/m1/s1
InChIKeyXTDKQQXFVQSLGV-YNCMCMFVSA-N
MW539.72 g/mol
LogP7.60
Rot. Bonds11

About (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52943697) has the molecular formula C35H41NO4 and a molecular weight of 539.72 g/mol. Its IUPAC name is (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52943697
Molecular FormulaC35H41NO4
Molecular Weight539.72 g/mol
Exact Mass539.30
IUPAC Name(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCCCc4ccccc4)ccc3/C(=N/OCCCc3ccccc3)C[C@@H]12
InChIInChI=1S/C35H41NO4/c1-34-20-11-21-35(2,33(37)38)32(34)25-31(36-40-23-10-17-27-14-7-4-8-15-27)29-19-18-28(24-30(29)34)39-22-9-16-26-12-5-3-6-13-26/h3-8,12-15,18-19,24,32H,9-11,16-17,20-23,25H2,1-2H3,(H,37,38)/b36-31+/t32-,34-,35+/m1/s1
InChIKeyXTDKQQXFVQSLGV-YNCMCMFVSA-N
XLogP7.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 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 (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52943697) is (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCCCc4ccccc4)ccc3/C(=N/OCCCc3ccccc3)C[C@@H]12.
What is the InChIKey of (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is XTDKQQXFVQSLGV-YNCMCMFVSA-N. The full InChI is InChI=1S/C35H41NO4/c1-34-20-11-21-35(2,33(37)38)32(34)25-31(36-40-23-10-17-27-14-7-4-8-15-27)29-19-18-28(24-30(29)34)39-22-9-16-26-12-5-3-6-13-26/h3-8,12-15,18-19,24,32H,9-11,16-17,20-23,25H2,1-2H3,(H,37,38)/b36-31+/t32-,34-,35+/m1/s1.
What are the key properties of (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 539.72 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,9E,10aR)-1,4a-dimethyl-6-(3-phenylpropoxy)-9-(3-phenylpropoxyimino)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52943697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).