ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate

C22H27NO4 — CID 155274848

IUPACethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)c1c(O)ccc2c1CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C22H27NO4/c1-3-27-21(26)20(23)19-15-5-4-14-13(12(15)6-8-17(19)24)10-11-22(2)16(14)7-9-18(22)25/h6,8,13-14,16,23-24H,3-5,7,9-11H2,1-2H3/b23-20-/t13?,14-,16?,22+/m1/s1
InChIKeyIVLVJYGGVQZWHH-BOMURYQOSA-N
MW369.46 g/mol
LogP3.75
Rot. Bonds3

About ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate

ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate (PubChem CID 155274848) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate
PubChem CID155274848
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)c1c(O)ccc2c1CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C22H27NO4/c1-3-27-21(26)20(23)19-15-5-4-14-13(12(15)6-8-17(19)24)10-11-22(2)16(14)7-9-18(22)25/h6,8,13-14,16,23-24H,3-5,7,9-11H2,1-2H3/b23-20-/t13?,14-,16?,22+/m1/s1
InChIKeyIVLVJYGGVQZWHH-BOMURYQOSA-N
XLogP3.75
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate 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 ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate?
The IUPAC name of ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate (CID 155274848) is ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate.
What is the SMILES notation for ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate?
The canonical SMILES for ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate is [H]/N=C(\C(=O)OCC)c1c(O)ccc2c1CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate?
The InChIKey is IVLVJYGGVQZWHH-BOMURYQOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-27-21(26)20(23)19-15-5-4-14-13(12(15)6-8-17(19)24)10-11-22(2)16(14)7-9-18(22)25/h6,8,13-14,16,23-24H,3-5,7,9-11H2,1-2H3/b23-20-/t13?,14-,16?,22+/m1/s1.
What are the key properties of ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate?
ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate has a molecular weight of 369.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate is sourced from PubChem (CID 155274848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).