4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C48H72ClFN2O6 — CID 130396895

About 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 130396895) has the molecular formula C48H72ClFN2O6 and a molecular weight of 827.56 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 130396895
• Molecular Formula: C48H72ClFN2O6
• Molecular Weight: 827.56 g/mol
• Exact Mass: 826.51
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CN(CCN(C)C)Cc2cccc(Cl)c2F)CC1=O
• InChI: InChI=1S/C48H72ClFN2O6/c1-29(2)39-33(53)25-48(36(54)28-52(24-23-51(10)11)27-30-13-12-14-32(49)41(30)50)22-21-46(8)31(40(39)48)15-16-35-45(7)19-18-37(58-38(55)26-43(3,4)42(56)57)44(5,6)34(45)17-20-47(35,46)9/h12-14,29,31,34-37,54H,15-28H2,1-11H3,(H,56,57)/t31-,34?,35?,36-,37+,45+,46-,47-,48+/m1/s1
• InChIKey: BJNPEOKJNGTURR-LHNWRNJOSA-N
• XLogP: 9.60
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.56
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 130396895) is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CN(CCN(C)C)Cc2cccc(Cl)c2F)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is BJNPEOKJNGTURR-LHNWRNJOSA-N. The full InChI is InChI=1S/C48H72ClFN2O6/c1-29(2)39-33(53)25-48(36(54)28-52(24-23-51(10)11)27-30-13-12-14-32(49)41(30)50)22-21-46(8)31(40(39)48)15-16-35-45(7)19-18-37(58-38(55)26-43(3,4)42(56)57)44(5,6)34(45)17-20-47(35,46)9/h12-14,29,31,34-37,54H,15-28H2,1-11H3,(H,56,57)/t31-,34?,35?,36-,37+,45+,46-,47-,48+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 827.56 g/mol, XLogP of 9.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 130396895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).