[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate

C29H36O2 — CID 22844089

About [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate

[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate (PubChem CID 22844089) has the molecular formula C29H36O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
• PubChem CID: 22844089
• Molecular Formula: C29H36O2
• Molecular Weight: 416.61 g/mol
• Exact Mass: 416.27
• IUPAC Name: [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
• SMILES: C#C[C@]1(OC(=O)CCc2ccccc2)CC[C@H]2[C@@H]3CCC4CC=CC[C@@H]4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C29H36O2/c1-3-29(31-27(30)16-13-21-9-5-4-6-10-21)20-18-26-25-15-14-22-11-7-8-12-23(22)24(25)17-19-28(26,29)2/h1,4-10,22-26H,11-20H2,2H3/t22?,23-,24+,25+,26-,28-,29-/m0/s1
• InChIKey: LOTCICQWAAJYML-HNBJZWIVSA-N
• XLogP: 6.35
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.61
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate (CID 22844089) is [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate.

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

The canonical SMILES for [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate is C#C[C@]1(OC(=O)CCc2ccccc2)CC[C@H]2[C@@H]3CCC4CC=CC[C@@H]4[C@H]3CC[C@@]21C.

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

The InChIKey is LOTCICQWAAJYML-HNBJZWIVSA-N. The full InChI is InChI=1S/C29H36O2/c1-3-29(31-27(30)16-13-21-9-5-4-6-10-21)20-18-26-25-15-14-22-11-7-8-12-23(22)24(25)17-19-28(26,29)2/h1,4-10,22-26H,11-20H2,2H3/t22?,23-,24+,25+,26-,28-,29-/m0/s1.

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

[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate has a molecular weight of 416.61 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate is sourced from PubChem (CID 22844089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).