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

C26H31NO4 — CID 52942428

IUPAC(1S,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-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/O)C[C@@H]12
InChIInChI=1S/C26H31NO4/c1-25-13-7-14-26(2,24(28)29)23(25)17-22(27-30)20-12-11-19(16-21(20)25)31-15-6-10-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,23,30H,6-7,10,13-15,17H2,1-2H3,(H,28,29)/b27-22+/t23-,25-,26+/m1/s1
InChIKeyIPBJZNGACPPCSL-XPSPWBEHSA-N
MW421.54 g/mol
LogP5.43
Rot. Bonds6

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

(1S,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52942428) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1S,4aS,9E,10aR)-9-hydroxyimino-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-hydroxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52942428
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(1S,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-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/O)C[C@@H]12
InChIInChI=1S/C26H31NO4/c1-25-13-7-14-26(2,24(28)29)23(25)17-22(27-30)20-12-11-19(16-21(20)25)31-15-6-10-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,23,30H,6-7,10,13-15,17H2,1-2H3,(H,28,29)/b27-22+/t23-,25-,26+/m1/s1
InChIKeyIPBJZNGACPPCSL-XPSPWBEHSA-N
XLogP5.43
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
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': 'oxime_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-hydroxyimino-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-hydroxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52942428) is (1S,4aS,9E,10aR)-9-hydroxyimino-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-hydroxyimino-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-hydroxyimino-1,4a-dimethyl-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/O)C[C@@H]12.
What is the InChIKey of (1S,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is IPBJZNGACPPCSL-XPSPWBEHSA-N. The full InChI is InChI=1S/C26H31NO4/c1-25-13-7-14-26(2,24(28)29)23(25)17-22(27-30)20-12-11-19(16-21(20)25)31-15-6-10-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,23,30H,6-7,10,13-15,17H2,1-2H3,(H,28,29)/b27-22+/t23-,25-,26+/m1/s1.
What are the key properties of (1S,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-6-(3-phenylpropoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52942428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).