4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one

C17H23NO4 — CID 143536259

IUPAC4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one
SMILESCCC12CC(=O)CCC1(O)C(NC)Cc1ccc(O)c(O)c12
InChIInChI=1S/C17H23NO4/c1-3-16-9-11(19)6-7-17(16,22)13(18-2)8-10-4-5-12(20)15(21)14(10)16/h4-5,13,18,20-22H,3,6-9H2,1-2H3
InChIKeyBXZYORISIJGFCS-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.37
Rot. Bonds2

About 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one

4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one (PubChem CID 143536259) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one
PubChem CID143536259
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one
SMILESCCC12CC(=O)CCC1(O)C(NC)Cc1ccc(O)c(O)c12
InChIInChI=1S/C17H23NO4/c1-3-16-9-11(19)6-7-17(16,22)13(18-2)8-10-4-5-12(20)15(21)14(10)16/h4-5,13,18,20-22H,3,6-9H2,1-2H3
InChIKeyBXZYORISIJGFCS-UHFFFAOYSA-N
XLogP1.37
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one 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 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one?
The IUPAC name of 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one (CID 143536259) is 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one.
What is the SMILES notation for 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one?
The canonical SMILES for 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one is CCC12CC(=O)CCC1(O)C(NC)Cc1ccc(O)c(O)c12.
What is the InChIKey of 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one?
The InChIKey is BXZYORISIJGFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-16-9-11(19)6-7-17(16,22)13(18-2)8-10-4-5-12(20)15(21)14(10)16/h4-5,13,18,20-22H,3,6-9H2,1-2H3.
What are the key properties of 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one?
4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one has a molecular weight of 305.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one is sourced from PubChem (CID 143536259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).