[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate

C22H32O3 — CID 91044489

About [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate

[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate (PubChem CID 91044489) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate
• PubChem CID: 91044489
• Molecular Formula: C22H32O3
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.24
• IUPAC Name: [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate
• SMILES: CC(=O)OC=C1C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O
• InChI: InChI=1S/C22H32O3/c1-14(23)25-13-15-12-19-17-8-7-16-6-4-5-10-21(16,2)18(17)9-11-22(19,3)20(15)24/h13,16-19H,4-12H2,1-3H3/t16?,17-,18-,19+,21+,22+/m1/s1
• InChIKey: AGODKRAIMMEROT-YLOYAAGTSA-N
• XLogP: 5.05
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate?

The IUPAC name of [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate (CID 91044489) is [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate.

What is the SMILES notation for [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate?

The canonical SMILES for [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate is CC(=O)OC=C1C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O.

What is the InChIKey of [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate?

The InChIKey is AGODKRAIMMEROT-YLOYAAGTSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(23)25-13-15-12-19-17-8-7-16-6-4-5-10-21(16,2)18(17)9-11-22(19,3)20(15)24/h13,16-19H,4-12H2,1-3H3/t16?,17-,18-,19+,21+,22+/m1/s1.

What are the key properties of [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate?

[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate has a molecular weight of 344.50 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate is sourced from PubChem (CID 91044489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).