(1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C27H33NO3 — CID 52945254

IUPAC(1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)/C(=N/OCc1ccccc1)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C27H33NO3/c1-18(2)20-11-12-22-21(15-20)23(28-31-17-19-9-6-5-7-10-19)16-24-26(22,3)13-8-14-27(24,4)25(29)30/h5-7,9-12,15,18,24H,8,13-14,16-17H2,1-4H3,(H,29,30)/b28-23+/t24-,26-,27-/m1/s1
InChIKeyMDEWDSMNUSWUQG-FOOCURJHSA-N
MW419.57 g/mol
LogP6.28
Rot. Bonds5

About (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52945254) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52945254
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name(1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)/C(=N/OCc1ccccc1)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C27H33NO3/c1-18(2)20-11-12-22-21(15-20)23(28-31-17-19-9-6-5-7-10-19)16-24-26(22,3)13-8-14-27(24,4)25(29)30/h5-7,9-12,15,18,24H,8,13-14,16-17H2,1-4H3,(H,29,30)/b28-23+/t24-,26-,27-/m1/s1
InChIKeyMDEWDSMNUSWUQG-FOOCURJHSA-N
XLogP6.28
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-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 (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52945254) is (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CC(C)c1ccc2c(c1)/C(=N/OCc1ccccc1)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is MDEWDSMNUSWUQG-FOOCURJHSA-N. The full InChI is InChI=1S/C27H33NO3/c1-18(2)20-11-12-22-21(15-20)23(28-31-17-19-9-6-5-7-10-19)16-24-26(22,3)13-8-14-27(24,4)25(29)30/h5-7,9-12,15,18,24H,8,13-14,16-17H2,1-4H3,(H,29,30)/b28-23+/t24-,26-,27-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 419.57 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E,10aR)-1,4a-dimethyl-9-phenylmethoxyimino-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52945254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).