1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone

C23H36O3S — CID 118442865

About 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone

1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone (PubChem CID 118442865) has the molecular formula C23H36O3S and a molecular weight of 392.61 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone
• PubChem CID: 118442865
• Molecular Formula: C23H36O3S
• Molecular Weight: 392.61 g/mol
• Exact Mass: 392.24
• IUPAC Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone
• SMILES: COC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CSC)CC[C@@H]32)C1
• InChI: InChI=1S/C23H36O3S/c1-22-10-8-17-16-9-11-23(25,14-26-2)12-15(16)4-5-18(17)19(22)6-7-20(22)21(24)13-27-3/h4,16-20,25H,5-14H2,1-3H3/t16-,17+,18+,19-,20+,22-,23-/m0/s1
• InChIKey: AXQGBRBXTUAHHW-LYFHLWELSA-N
• XLogP: 4.48
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone (CID 118442865) is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone.

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

The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone is COC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CSC)CC[C@@H]32)C1.

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

The InChIKey is AXQGBRBXTUAHHW-LYFHLWELSA-N. The full InChI is InChI=1S/C23H36O3S/c1-22-10-8-17-16-9-11-23(25,14-26-2)12-15(16)4-5-18(17)19(22)6-7-20(22)21(24)13-27-3/h4,16-20,25H,5-14H2,1-3H3/t16-,17+,18+,19-,20+,22-,23-/m0/s1.

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

1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone has a molecular weight of 392.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 118442865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).