N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

C41H52FN3O4 — CID 162213283

About N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 162213283) has the molecular formula C41H52FN3O4 and a molecular weight of 669.88 g/mol. Its IUPAC name is N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
• PubChem CID: 162213283
• Molecular Formula: C41H52FN3O4
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.39
• IUPAC Name: N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
• SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCCCCNC(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC[C@@H]12
• InChI: InChI=1S/C41H52FN3O4/c1-40-19-17-28(46)25-27(40)12-13-31-33-14-16-37(41(33,2)20-18-34(31)40)49-22-8-4-3-7-21-43-38(47)32-23-26(11-15-35(32)42)24-36-29-9-5-6-10-30(29)39(48)45-44-36/h5-6,9-11,15,23,27,31,33-34,37H,3-4,7-8,12-14,16-22,24-25H2,1-2H3,(H,43,47)(H,45,48)/t27-,31-,33-,34-,37-,40-,41-/m0/s1
• InChIKey: MKOBHLYHFKDBMH-SEJDHTMMSA-N
• XLogP: 7.94
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?

The IUPAC name of N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (CID 162213283) is N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCCCCNC(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC[C@@H]12.

What is the InChIKey of N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?

The InChIKey is MKOBHLYHFKDBMH-SEJDHTMMSA-N. The full InChI is InChI=1S/C41H52FN3O4/c1-40-19-17-28(46)25-27(40)12-13-31-33-14-16-37(41(33,2)20-18-34(31)40)49-22-8-4-3-7-21-43-38(47)32-23-26(11-15-35(32)42)24-36-29-9-5-6-10-30(29)39(48)45-44-36/h5-6,9-11,15,23,27,31,33-34,37H,3-4,7-8,12-14,16-22,24-25H2,1-2H3,(H,43,47)(H,45,48)/t27-,31-,33-,34-,37-,40-,41-/m0/s1.

What are the key properties of N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?

N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 669.88 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(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]hexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 162213283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).