2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C35H44N2O3 — CID 91391448

About 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 91391448) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 91391448
• Molecular Formula: C35H44N2O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.34
• IUPAC Name: 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC#CCOCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(N=O)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@]12C
• InChI: InChI=1S/C35H44N2O3/c1-3-4-20-40-23-33(38)32-17-16-31-29-14-10-25-21-26(36-39)11-15-28(25)34(29)30(22-35(31,32)2)24-8-12-27(13-9-24)37-18-6-5-7-19-37/h8-9,12-13,21,26,29-32H,5-7,10-11,14-20,22-23H2,1-2H3/t26?,29-,30+,31-,32+,35-/m0/s1
• InChIKey: RTTIGRPBCQETLZ-LVWWNWACSA-N
• XLogP: 7.37
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	7.37
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 91391448) is 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC#CCOCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(N=O)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@]12C.

What is the InChIKey of 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is RTTIGRPBCQETLZ-LVWWNWACSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-3-4-20-40-23-33(38)32-17-16-31-29-14-10-25-21-26(36-39)11-15-28(25)34(29)30(22-35(31,32)2)24-8-12-27(13-9-24)37-18-6-5-7-19-37/h8-9,12-13,21,26,29-32H,5-7,10-11,14-20,22-23H2,1-2H3/t26?,29-,30+,31-,32+,35-/m0/s1.

What are the key properties of 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 540.75 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 91391448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).