4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C49H76ClFN2O6 — CID 130396890

About 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 130396890) has the molecular formula C49H76ClFN2O6 and a molecular weight of 843.61 g/mol. Its IUPAC name is 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 130396890
• Molecular Formula: C49H76ClFN2O6
• Molecular Weight: 843.61 g/mol
• Exact Mass: 842.54
• IUPAC Name: 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CCC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]2CC[C@@]1(C)[C@]1(C)CC[C@@]2([C@H](O)CN(CCN(C)C)Cc3cccc(Cl)c3F)CC(=O)C(C(C)C)=C2C1
• InChI: InChI=1S/C49H76ClFN2O6/c1-13-15-37-47(9)20-19-39(59-40(56)28-44(4,5)43(57)58)45(6,7)36(47)18-21-48(37,10)46(8)22-23-49(27-35(54)41(31(2)3)33(49)26-46)38(55)30-53(25-24-52(11)12)29-32-16-14-17-34(50)42(32)51/h14,16-17,31,36-39,55H,13,15,18-30H2,1-12H3,(H,57,58)/t36-,37+,38+,39-,46+,47-,48+,49+/m0/s1
• InChIKey: SXVXACJDYAQHTO-HGZPXZRUSA-N
• XLogP: 10.38
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.61
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 130396890) is 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CCC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]2CC[C@@]1(C)[C@]1(C)CC[C@@]2([C@H](O)CN(CCN(C)C)Cc3cccc(Cl)c3F)CC(=O)C(C(C)C)=C2C1.

What is the InChIKey of 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is SXVXACJDYAQHTO-HGZPXZRUSA-N. The full InChI is InChI=1S/C49H76ClFN2O6/c1-13-15-37-47(9)20-19-39(59-40(56)28-44(4,5)43(57)58)45(6,7)36(47)18-21-48(37,10)46(8)22-23-49(27-35(54)41(31(2)3)33(49)26-46)38(55)30-53(25-24-52(11)12)29-32-16-14-17-34(50)42(32)51/h14,16-17,31,36-39,55H,13,15,18-30H2,1-12H3,(H,57,58)/t36-,37+,38+,39-,46+,47-,48+,49+/m0/s1.

What are the key properties of 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 843.61 g/mol, XLogP of 10.38, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 130396890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).