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

C38H52N6O3 — CID 154699747

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

17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154699747) has the molecular formula C38H52N6O3 and a molecular weight of 640.87 g/mol. Its IUPAC name is 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-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: 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 154699747
• Molecular Formula: C38H52N6O3
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.41
• IUPAC Name: 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1C(=O)CN1CCN(c2cc(N3CCC(O)C3)nc(N3CCCC3)n2)CC1
• InChI: InChI=1S/C38H52N6O3/c1-25-20-31-29-7-6-26-21-27(45)8-11-37(26,2)30(29)9-12-38(31,3)35(25)32(47)24-41-16-18-42(19-17-41)33-22-34(44-15-10-28(46)23-44)40-36(39-33)43-13-4-5-14-43/h8-9,11,21-22,25,28-29,31,35,46H,4-7,10,12-20,23-24H2,1-3H3
• InChIKey: KPYNFQOGMHAHOB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
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 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-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 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 154699747) is 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-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 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-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 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1C(=O)CN1CCN(c2cc(N3CCC(O)C3)nc(N3CCCC3)n2)CC1.

What is the InChIKey of 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-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 KPYNFQOGMHAHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O3/c1-25-20-31-29-7-6-26-21-27(45)8-11-37(26,2)30(29)9-12-38(31,3)35(25)32(47)24-41-16-18-42(19-17-41)33-22-34(44-15-10-28(46)23-44)40-36(39-33)43-13-4-5-14-43/h8-9,11,21-22,25,28-29,31,35,46H,4-7,10,12-20,23-24H2,1-3H3.

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

17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-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 640.87 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-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 154699747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).