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

C23H30O3 — CID 91339954

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

ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate (PubChem CID 91339954) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate
• PubChem CID: 91339954
• Molecular Formula: C23H30O3
• Molecular Weight: 354.49 g/mol
• Exact Mass: 354.22
• IUPAC Name: ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate
• SMILES: CCOC(=O)C(C)=C1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C
• InChI: InChI=1S/C23H30O3/c1-4-26-22(25)14(2)20-9-10-21-19-7-5-15-13-16(24)6-8-17(15)18(19)11-12-23(20,21)3/h6,8,13,18-19,21,24H,4-5,7,9-12H2,1-3H3/t18?,19?,21?,23-/m1/s1
• InChIKey: UDSJMMFFPQECDS-ROOGBFTLSA-N
• XLogP: 5.13
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.49
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate?

The IUPAC name of ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate (CID 91339954) is ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate.

What is the SMILES notation for ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate?

The canonical SMILES for ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate is CCOC(=O)C(C)=C1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C.

What is the InChIKey of ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate?

The InChIKey is UDSJMMFFPQECDS-ROOGBFTLSA-N. The full InChI is InChI=1S/C23H30O3/c1-4-26-22(25)14(2)20-9-10-21-19-7-5-15-13-16(24)6-8-17(15)18(19)11-12-23(20,21)3/h6,8,13,18-19,21,24H,4-5,7,9-12H2,1-3H3/t18?,19?,21?,23-/m1/s1.

What are the key properties of ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate?

ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate has a molecular weight of 354.49 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate is sourced from PubChem (CID 91339954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).