[2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C37H42F3NO4 — CID 20728031

About [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 20728031) has the molecular formula C37H42F3NO4 and a molecular weight of 621.74 g/mol. Its IUPAC name is [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 20728031
• Molecular Formula: C37H42F3NO4
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.31
• IUPAC Name: [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@@]21C
• InChI: InChI=1S/C37H42F3NO4/c1-23-19-30-32-13-14-36(15-16-37(38,39)40,33(44)22-45-24(2)42)35(32,3)21-31(34(30)28-12-11-27(43)20-29(23)28)25-7-9-26(10-8-25)41-17-5-4-6-18-41/h7-10,20,23,30-32H,4-6,11-14,17-19,21-22H2,1-3H3/t23?,30-,31+,32-,35-,36+/m0/s1
• InChIKey: XHTBYNANCNCDDY-PDYCKLJDSA-N
• XLogP: 7.51
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 20728031) is [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@@]21C.

What is the InChIKey of [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The InChIKey is XHTBYNANCNCDDY-PDYCKLJDSA-N. The full InChI is InChI=1S/C37H42F3NO4/c1-23-19-30-32-13-14-36(15-16-37(38,39)40,33(44)22-45-24(2)42)35(32,3)21-31(34(30)28-12-11-27(43)20-29(23)28)25-7-9-26(10-8-25)41-17-5-4-6-18-41/h7-10,20,23,30-32H,4-6,11-14,17-19,21-22H2,1-3H3/t23?,30-,31+,32-,35-,36+/m0/s1.

What are the key properties of [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

[2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 621.74 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,11R,13S,14S,17R)-6,13-dimethyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 20728031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).