2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide

C37H51N3O5 — CID 155268065

About 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide

2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide (PubChem CID 155268065) has the molecular formula C37H51N3O5 and a molecular weight of 617.83 g/mol. Its IUPAC name is 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide
• PubChem CID: 155268065
• Molecular Formula: C37H51N3O5
• Molecular Weight: 617.83 g/mol
• Exact Mass: 617.38
• IUPAC Name: 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide
• SMILES: CN1CCN(c2ccc3c(CCNC(=O)CO[C@H]4CC[C@H]5[C@@H]6CC[C@H]7CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C)cc(=O)oc3c2)CC1
• InChI: InChI=1S/C37H51N3O5/c1-36-13-10-27(41)21-25(36)4-6-29-30-8-9-33(37(30,2)14-11-31(29)36)44-23-34(42)38-15-12-24-20-35(43)45-32-22-26(5-7-28(24)32)40-18-16-39(3)17-19-40/h5,7,20,22,25,29-31,33H,4,6,8-19,21,23H2,1-3H3,(H,38,42)/t25-,29-,30-,31-,33-,36-,37-/m0/s1
• InChIKey: CZMOJKSJYNBAIX-SPVQFSKYSA-N
• XLogP: 5.20
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.83
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide?

The IUPAC name of 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide (CID 155268065) is 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide.

What is the SMILES notation for 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide?

The canonical SMILES for 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide is CN1CCN(c2ccc3c(CCNC(=O)CO[C@H]4CC[C@H]5[C@@H]6CC[C@H]7CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C)cc(=O)oc3c2)CC1.

What is the InChIKey of 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide?

The InChIKey is CZMOJKSJYNBAIX-SPVQFSKYSA-N. The full InChI is InChI=1S/C37H51N3O5/c1-36-13-10-27(41)21-25(36)4-6-29-30-8-9-33(37(30,2)14-11-31(29)36)44-23-34(42)38-15-12-24-20-35(43)45-32-22-26(5-7-28(24)32)40-18-16-39(3)17-19-40/h5,7,20,22,25,29-31,33H,4,6,8-19,21,23H2,1-3H3,(H,38,42)/t25-,29-,30-,31-,33-,36-,37-/m0/s1.

What are the key properties of 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide?

2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide has a molecular weight of 617.83 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide is sourced from PubChem (CID 155268065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).