8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid

C39H58BrNO6S — CID 170271188

About 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid

8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid (PubChem CID 170271188) has the molecular formula C39H58BrNO6S and a molecular weight of 748.86 g/mol. Its IUPAC name is 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid
• PubChem CID: 170271188
• Molecular Formula: C39H58BrNO6S
• Molecular Weight: 748.86 g/mol
• Exact Mass: 747.32
• IUPAC Name: 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid
• SMILES: CC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCC(=O)O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Br)s1
• InChI: InChI=1S/C39H58BrNO6S/c1-23(2)37(31-14-15-32(40)48-31)41-33(43)20-24(3)27-12-13-28-36-29(17-19-39(27,28)5)38(4)18-16-26(42)21-25(38)22-30(36)47-35(46)11-9-7-6-8-10-34(44)45/h14-15,23-25,27-30,36-37H,6-13,16-22H2,1-5H3,(H,41,43)(H,44,45)/t24-,25+,27?,28+,29+,30-,36+,37?,38+,39-/m1/s1
• InChIKey: DMTUUTDEZBDXDJ-FOWQWUONSA-N
• XLogP: 9.52
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.86
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid?

The IUPAC name of 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid (CID 170271188) is 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid?

The canonical SMILES for 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid is CC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCC(=O)O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Br)s1.

What is the InChIKey of 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid?

The InChIKey is DMTUUTDEZBDXDJ-FOWQWUONSA-N. The full InChI is InChI=1S/C39H58BrNO6S/c1-23(2)37(31-14-15-32(40)48-31)41-33(43)20-24(3)27-12-13-28-36-29(17-19-39(27,28)5)38(4)18-16-26(42)21-25(38)22-30(36)47-35(46)11-9-7-6-8-10-34(44)45/h14-15,23-25,27-30,36-37H,6-13,16-22H2,1-5H3,(H,41,43)(H,44,45)/t24-,25+,27?,28+,29+,30-,36+,37?,38+,39-/m1/s1.

What are the key properties of 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid?

8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid has a molecular weight of 748.86 g/mol, XLogP of 9.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid is sourced from PubChem (CID 170271188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).