[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide

C20H24N2O2 — CID 46882656

IUPAC[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide
SMILESCOc1cc2c(cc1NC#N)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H24N2O2/c1-20-8-7-13-14(16(20)5-6-19(20)23)4-3-12-9-17(22-11-21)18(24-2)10-15(12)13/h9-10,13-14,16,22H,3-8H2,1-2H3/t13-,14+,16-,20-/m0/s1
InChIKeyMJGLVFVJUVWXOA-IDLUEMFASA-N
MW324.42 g/mol
LogP4.01
Rot. Bonds2

About [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide

[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide (PubChem CID 46882656) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide
PubChem CID46882656
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide
SMILESCOc1cc2c(cc1NC#N)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H24N2O2/c1-20-8-7-13-14(16(20)5-6-19(20)23)4-3-12-9-17(22-11-21)18(24-2)10-15(12)13/h9-10,13-14,16,22H,3-8H2,1-2H3/t13-,14+,16-,20-/m0/s1
InChIKeyMJGLVFVJUVWXOA-IDLUEMFASA-N
XLogP4.01
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide?
The IUPAC name of [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide (CID 46882656) is [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide.
What is the SMILES notation for [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide?
The canonical SMILES for [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide is COc1cc2c(cc1NC#N)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide?
The InChIKey is MJGLVFVJUVWXOA-IDLUEMFASA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20-8-7-13-14(16(20)5-6-19(20)23)4-3-12-9-17(22-11-21)18(24-2)10-15(12)13/h9-10,13-14,16,22H,3-8H2,1-2H3/t13-,14+,16-,20-/m0/s1.
What are the key properties of [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide?
[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide has a molecular weight of 324.42 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide is sourced from PubChem (CID 46882656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).