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

C33H37NO4 — CID 52943678

IUPAC(1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-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/OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C33H37NO4/c1-32-18-10-19-33(2,31(35)36)30(32)22-29(34-38-23-25-13-7-4-8-14-25)27-17-16-26(21-28(27)32)37-20-9-15-24-11-5-3-6-12-24/h3-8,11-14,16-17,21,30H,9-10,15,18-20,22-23H2,1-2H3,(H,35,36)/b34-29+/t30-,32-,33+/m1/s1
InChIKeyUTAJXMVBZASPJA-WZGVVVMTSA-N
MW511.66 g/mol
LogP7.17
Rot. Bonds9

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

(1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52943678) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is (1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52943678
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Name(1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-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/OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C33H37NO4/c1-32-18-10-19-33(2,31(35)36)30(32)22-29(34-38-23-25-13-7-4-8-14-25)27-17-16-26(21-28(27)32)37-20-9-15-24-11-5-3-6-12-24/h3-8,11-14,16-17,21,30H,9-10,15,18-20,22-23H2,1-2H3,(H,35,36)/b34-29+/t30-,32-,33+/m1/s1
InChIKeyUTAJXMVBZASPJA-WZGVVVMTSA-N
XLogP7.17
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 57.17
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-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52943678) is (1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-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/OCc3ccccc3)C[C@@H]12.
What is the InChIKey of (1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is UTAJXMVBZASPJA-WZGVVVMTSA-N. The full InChI is InChI=1S/C33H37NO4/c1-32-18-10-19-33(2,31(35)36)30(32)22-29(34-38-23-25-13-7-4-8-14-25)27-17-16-26(21-28(27)32)37-20-9-15-24-11-5-3-6-12-24/h3-8,11-14,16-17,21,30H,9-10,15,18-20,22-23H2,1-2H3,(H,35,36)/b34-29+/t30-,32-,33+/m1/s1.
What are the key properties of (1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 511.66 g/mol, XLogP of 7.17, 9 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-9-phenylmethoxyimino-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52943678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).