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

C23H30O3 — CID 11279675

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

ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate (PubChem CID 11279675) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
• PubChem CID: 11279675
• Molecular Formula: C23H30O3
• Molecular Weight: 354.49 g/mol
• Exact Mass: 354.22
• IUPAC Name: ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
• SMILES: CCOC(=O)/C=C1\CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H30O3/c1-4-26-22(24)14-16-6-10-21-20-8-5-15-13-17(25-3)7-9-18(15)19(20)11-12-23(16,21)2/h7,9,13-14,19-21H,4-6,8,10-12H2,1-3H3/b16-14+/t19-,20-,21+,23-/m1/s1
• InChIKey: UAQXFKZFNTZRCT-FKDXYQPJSA-N
• XLogP: 5.04
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
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 (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate (CID 11279675) is ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate.

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

The canonical SMILES for ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate is CCOC(=O)/C=C1\CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C.

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

The InChIKey is UAQXFKZFNTZRCT-FKDXYQPJSA-N. The full InChI is InChI=1S/C23H30O3/c1-4-26-22(24)14-16-6-10-21-20-8-5-15-13-17(25-3)7-9-18(15)19(20)11-12-23(16,21)2/h7,9,13-14,19-21H,4-6,8,10-12H2,1-3H3/b16-14+/t19-,20-,21+,23-/m1/s1.

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

ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate has a molecular weight of 354.49 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate is sourced from PubChem (CID 11279675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).