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

C27H33NO4 — CID 52947295

IUPAC(1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C27H33NO4/c1-26-14-8-15-27(2,25(29)30)24(26)18-23(28-31-3)21-13-12-20(17-22(21)26)32-16-7-11-19-9-5-4-6-10-19/h4-6,9-10,12-13,17,24H,7-8,11,14-16,18H2,1-3H3,(H,29,30)/b28-23+/t24-,26-,27+/m1/s1
InChIKeyLBVHFYUISZOORP-CQNCLOFNSA-N
MW435.56 g/mol
LogP5.60
Rot. Bonds7

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

(1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52947295) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52947295
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name(1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C27H33NO4/c1-26-14-8-15-27(2,25(29)30)24(26)18-23(28-31-3)21-13-12-20(17-22(21)26)32-16-7-11-19-9-5-4-6-10-19/h4-6,9-10,12-13,17,24H,7-8,11,14-16,18H2,1-3H3,(H,29,30)/b28-23+/t24-,26-,27+/m1/s1
InChIKeyLBVHFYUISZOORP-CQNCLOFNSA-N
XLogP5.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.60
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52947295) is (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21.
What is the InChIKey of (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is LBVHFYUISZOORP-CQNCLOFNSA-N. The full InChI is InChI=1S/C27H33NO4/c1-26-14-8-15-27(2,25(29)30)24(26)18-23(28-31-3)21-13-12-20(17-22(21)26)32-16-7-11-19-9-5-4-6-10-19/h4-6,9-10,12-13,17,24H,7-8,11,14-16,18H2,1-3H3,(H,29,30)/b28-23+/t24-,26-,27+/m1/s1.
What are the key properties of (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 435.56 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52947295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).