(8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C37H51N7O2 — CID 67793724

About (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67793724) has the molecular formula C37H51N7O2 and a molecular weight of 625.86 g/mol. Its IUPAC name is (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 67793724
• Molecular Formula: C37H51N7O2
• Molecular Weight: 625.86 g/mol
• Exact Mass: 625.41
• IUPAC Name: (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1
• InChI: InChI=1S/C37H51N7O2/c1-25-22-30-28-9-8-26-23-27(45)10-12-36(26,2)29(28)11-13-37(30,3)32(25)31(46)24-41-18-20-44(21-19-41)35-39-33(42-14-4-5-15-42)38-34(40-35)43-16-6-7-17-43/h10-12,23,25,28,30,32H,4-9,13-22,24H2,1-3H3/t25?,28-,30+,32-,36+,37+/m1/s1
• InChIKey: PMSQXYKQYUWVEY-LXDRFNOBSA-N
• XLogP: 4.85
• TPSA: 85.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.86
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 67793724) is (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1.

What is the InChIKey of (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is PMSQXYKQYUWVEY-LXDRFNOBSA-N. The full InChI is InChI=1S/C37H51N7O2/c1-25-22-30-28-9-8-26-23-27(45)10-12-36(26,2)29(28)11-13-37(30,3)32(25)31(46)24-41-18-20-44(21-19-41)35-39-33(42-14-4-5-15-42)38-34(40-35)43-16-6-7-17-43/h10-12,23,25,28,30,32H,4-9,13-22,24H2,1-3H3/t25?,28-,30+,32-,36+,37+/m1/s1.

What are the key properties of (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

(8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 625.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,13S,14S,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67793724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).