4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid

C26H41NO5 — CID 22879848

About 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid

4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid (PubChem CID 22879848) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid
• PubChem CID: 22879848
• Molecular Formula: C26H41NO5
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.30
• IUPAC Name: 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid
• SMILES: CC1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)OC(=O)CCC(=O)O
• InChI: InChI=1S/C26H41NO5/c1-15-14-19-17-6-7-20-25(3,13-11-21(28)27(20)5)18(17)10-12-26(19,4)24(15)16(2)32-23(31)9-8-22(29)30/h15-20,24H,6-14H2,1-5H3,(H,29,30)/t15?,16?,17-,18+,19+,20-,24-,25-,26+/m1/s1
• InChIKey: QTMAIWKVHXBODE-ZQRIMTRQSA-N
• XLogP: 4.51
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid (CID 22879848) is 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid is CC1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)OC(=O)CCC(=O)O.

What is the InChIKey of 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid?

The InChIKey is QTMAIWKVHXBODE-ZQRIMTRQSA-N. The full InChI is InChI=1S/C26H41NO5/c1-15-14-19-17-6-7-20-25(3,13-11-21(28)27(20)5)18(17)10-12-26(19,4)24(15)16(2)32-23(31)9-8-22(29)30/h15-20,24H,6-14H2,1-5H3,(H,29,30)/t15?,16?,17-,18+,19+,20-,24-,25-,26+/m1/s1.

What are the key properties of 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid?

4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid has a molecular weight of 447.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 22879848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).