17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C25H38N2O2S — CID 3776413

About 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 3776413) has the molecular formula C25H38N2O2S and a molecular weight of 430.66 g/mol. Its IUPAC name is 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 3776413
• Molecular Formula: C25H38N2O2S
• Molecular Weight: 430.66 g/mol
• Exact Mass: 430.27
• IUPAC Name: 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC1CC2(C)C(CCC3C2CCC2(C)C3CCC2(O)CSc2nccn2C)CC1=O
• InChI: InChI=1S/C25H38N2O2S/c1-16-14-23(2)17(13-21(16)28)5-6-18-19(23)7-9-24(3)20(18)8-10-25(24,29)15-30-22-26-11-12-27(22)4/h11-12,16-20,29H,5-10,13-15H2,1-4H3
• InChIKey: NQDHNFINBRUFRV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 3776413) is 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC1CC2(C)C(CCC3C2CCC2(C)C3CCC2(O)CSc2nccn2C)CC1=O.

What is the InChIKey of 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is NQDHNFINBRUFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2S/c1-16-14-23(2)17(13-21(16)28)5-6-18-19(23)7-9-24(3)20(18)8-10-25(24,29)15-30-22-26-11-12-27(22)4/h11-12,16-20,29H,5-10,13-15H2,1-4H3.

What are the key properties of 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 430.66 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 3776413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).