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

C33H42N2O3 — CID 67797278

About (8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67797278) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is (8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 67797278
• Molecular Formula: C33H42N2O3
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.32
• IUPAC Name: (8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: COc1ccc(N2CCN(CC(=O)[C@H]3C(C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@]34C)CC2)cc1
• InChI: InChI=1S/C33H42N2O3/c1-22-19-29-27-10-5-23-20-25(36)11-13-32(23,2)28(27)12-14-33(29,3)31(22)30(37)21-34-15-17-35(18-16-34)24-6-8-26(38-4)9-7-24/h6-9,11-13,20,22,27,29,31H,5,10,14-19,21H2,1-4H3/t22?,27-,29+,31-,32+,33+/m1/s1
• InChIKey: ZLPBSSLBRIITKX-OSDQGZIGSA-N
• XLogP: 5.48
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 67797278) is (8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is COc1ccc(N2CCN(CC(=O)[C@H]3C(C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@]34C)CC2)cc1.

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

The InChIKey is ZLPBSSLBRIITKX-OSDQGZIGSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-22-19-29-27-10-5-23-20-25(36)11-13-32(23,2)28(27)12-14-33(29,3)31(22)30(37)21-34-15-17-35(18-16-34)24-6-8-26(38-4)9-7-24/h6-9,11-13,20,22,27,29,31H,5,10,14-19,21H2,1-4H3/t22?,27-,29+,31-,32+,33+/m1/s1.

What are the key properties of (8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)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-methoxyphenyl)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 514.71 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)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 67797278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).