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

C21H29NO3 — CID 52943924

IUPAC(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-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)c2ccc(C(C)C)cc21
InChIInChI=1S/C21H29NO3/c1-13(2)14-7-8-16-15(11-14)17(22-25-5)12-18-20(16,3)9-6-10-21(18,4)19(23)24/h7-8,11,13,18H,6,9-10,12H2,1-5H3,(H,23,24)/b22-17+/t18-,20-,21-/m1/s1
InChIKeyJMXDZIYHVMXMRA-GROVQPJPSA-N
MW343.47 g/mol
LogP4.71
Rot. Bonds3

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

(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52943924) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52943924
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-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)c2ccc(C(C)C)cc21
InChIInChI=1S/C21H29NO3/c1-13(2)14-7-8-16-15(11-14)17(22-25-5)12-18-20(16,3)9-6-10-21(18,4)19(23)24/h7-8,11,13,18H,6,9-10,12H2,1-5H3,(H,23,24)/b22-17+/t18-,20-,21-/m1/s1
InChIKeyJMXDZIYHVMXMRA-GROVQPJPSA-N
XLogP4.71
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.71
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)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-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 (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52943924) is (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-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)c2ccc(C(C)C)cc21.
What is the InChIKey of (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is JMXDZIYHVMXMRA-GROVQPJPSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13(2)14-7-8-16-15(11-14)17(22-25-5)12-18-20(16,3)9-6-10-21(18,4)19(23)24/h7-8,11,13,18H,6,9-10,12H2,1-5H3,(H,23,24)/b22-17+/t18-,20-,21-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 343.47 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52943924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).