17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne

C32H41NO2S — CID 145342678

About 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne

17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne (PubChem CID 145342678) has the molecular formula C32H41NO2S and a molecular weight of 503.75 g/mol. Its IUPAC name is 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne.

Molecular Properties

• Compound Name: 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
• PubChem CID: 145342678
• Molecular Formula: C32H41NO2S
• Molecular Weight: 503.75 g/mol
• Exact Mass: 503.29
• IUPAC Name: 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
• SMILES: C#CC.CC12CC(c3ccc(SN4CCCCC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O
• InChI: InChI=1S/C29H37NO2S.C3H4/c1-29-18-25(19-5-9-22(10-6-19)33-30-15-3-2-4-16-30)28-23-12-8-21(31)17-20(23)7-11-24(28)26(29)13-14-27(29)32;1-3-2/h5-6,9-10,17,24-27,32H,2-4,7-8,11-16,18H2,1H3;1H,2H3
• InChIKey: RWMUGZBCBBOOTH-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.75
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

The IUPAC name of 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne (CID 145342678) is 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne.

What is the SMILES notation for 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

The canonical SMILES for 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne is C#CC.CC12CC(c3ccc(SN4CCCCC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O.

What is the InChIKey of 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

The InChIKey is RWMUGZBCBBOOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO2S.C3H4/c1-29-18-25(19-5-9-22(10-6-19)33-30-15-3-2-4-16-30)28-23-12-8-21(31)17-20(23)7-11-24(28)26(29)13-14-27(29)32;1-3-2/h5-6,9-10,17,24-27,32H,2-4,7-8,11-16,18H2,1H3;1H,2H3.

What are the key properties of 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne has a molecular weight of 503.75 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-hydroxy-13-methyl-11-(4-piperidin-1-ylsulfanylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne is sourced from PubChem (CID 145342678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).