1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C22H36O2 — CID 158234963

About 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 158234963) has the molecular formula C22H36O2 and a molecular weight of 336.55 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 158234963
• Molecular Formula: C22H36O2
• Molecular Weight: 336.55 g/mol
• Exact Mass: 336.30
• IUPAC Name: 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: [2H]C([2H])([2H])[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2([2H])C(C)=O)C1
• InChI: InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1/i2D3,17D
• InChIKey: PGTVWKLGGCQMBR-SVFWGMBPSA-N
• XLogP: 4.99
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 158234963) is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is [2H]C([2H])([2H])[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2([2H])C(C)=O)C1.

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

The InChIKey is PGTVWKLGGCQMBR-SVFWGMBPSA-N. The full InChI is InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1/i2D3,17D.

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

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 336.55 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 158234963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).