4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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

C46H66ClNO6 — CID 144647568

About 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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 144647568) has the molecular formula C46H66ClNO6 and a molecular weight of 764.49 g/mol. Its IUPAC name is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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: 144647568
• Molecular Formula: C46H66ClNO6
• Molecular Weight: 764.49 g/mol
• Exact Mass: 763.46
• IUPAC Name: 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2([C@@H](O)CNC2(c3ccc(Cl)cc3)CC2)CC1=O
• InChI: InChI=1S/C46H66ClNO6/c1-27(2)37-31(49)24-45(34(50)26-48-46(22-23-46)28-10-12-29(47)13-11-28)21-20-43(8)30(38(37)45)14-15-33-42(7)18-17-35(54-36(51)25-40(3,4)39(52)53)41(5,6)32(42)16-19-44(33,43)9/h10-13,27,30,32-35,48,50H,14-26H2,1-9H3,(H,52,53)/t30-,32+,33-,34+,35+,42+,43-,44-,45?/m1/s1
• InChIKey: YTPOTRICIDSPRO-LNABDJFQSA-N
• XLogP: 9.67
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.49
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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 144647568) is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2([C@@H](O)CNC2(c3ccc(Cl)cc3)CC2)CC1=O.

What is the InChIKey of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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 YTPOTRICIDSPRO-LNABDJFQSA-N. The full InChI is InChI=1S/C46H66ClNO6/c1-27(2)37-31(49)24-45(34(50)26-48-46(22-23-46)28-10-12-29(47)13-11-28)21-20-43(8)30(38(37)45)14-15-33-42(7)18-17-35(54-36(51)25-40(3,4)39(52)53)41(5,6)32(42)16-19-44(33,43)9/h10-13,27,30,32-35,48,50H,14-26H2,1-9H3,(H,52,53)/t30-,32+,33-,34+,35+,42+,43-,44-,45?/m1/s1.

What are the key properties of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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 764.49 g/mol, XLogP of 9.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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 144647568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).