(1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C28H34BrNO3 — CID 141365652

About (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 141365652) has the molecular formula C28H34BrNO3 and a molecular weight of 512.49 g/mol. Its IUPAC name is (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• PubChem CID: 141365652
• Molecular Formula: C28H34BrNO3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 511.17
• IUPAC Name: (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES: CC(C)c1cc2c(cc1/C=N/OCc1ccc(Br)cc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1CC2
• InChI: InChI=1S/C28H34BrNO3/c1-18(2)23-14-20-8-11-25-27(3,12-5-13-28(25,4)26(31)32)24(20)15-21(23)16-30-33-17-19-6-9-22(29)10-7-19/h6-7,9-10,14-16,18,25H,5,8,11-13,17H2,1-4H3,(H,31,32)/b30-16+/t25?,27-,28-/m1/s1
• InChIKey: JLNLLQKOOGFERU-KNXXZQKXSA-N
• XLogP: 7.22
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The IUPAC name of (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 141365652) is (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

What is the SMILES notation for (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The canonical SMILES for (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1/C=N/OCc1ccc(Br)cc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1CC2.

What is the InChIKey of (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The InChIKey is JLNLLQKOOGFERU-KNXXZQKXSA-N. The full InChI is InChI=1S/C28H34BrNO3/c1-18(2)23-14-20-8-11-25-27(3,12-5-13-28(25,4)26(31)32)24(20)15-21(23)16-30-33-17-19-6-9-22(29)10-7-19/h6-7,9-10,14-16,18,25H,5,8,11-13,17H2,1-4H3,(H,31,32)/b30-16+/t25?,27-,28-/m1/s1.

What are the key properties of (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

(1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 512.49 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aS)-6-[(E)-(4-bromophenyl)methoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 141365652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).