4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C50H72ClNO9 — CID 130395426

About 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 130395426) has the molecular formula C50H72ClNO9 and a molecular weight of 866.58 g/mol. Its IUPAC name is 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 130395426
• Molecular Formula: C50H72ClNO9
• Molecular Weight: 866.58 g/mol
• Exact Mass: 865.49
• IUPAC Name: 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C(CC1=O)[C@@H]([C@H](CNCc1ccc(Cl)cc1)OC(=O)CC(C)(C)C(=O)O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C50H72ClNO9/c1-28(2)41-34(53)22-31-32(35(60-39(54)24-45(3,4)43(56)57)27-52-26-29-12-14-30(51)15-13-29)23-50(11)33(42(31)41)16-17-37-48(9)20-19-38(61-40(55)25-46(5,6)44(58)59)47(7,8)36(48)18-21-49(37,50)10/h12-15,28,31-33,35-38,52H,16-27H2,1-11H3,(H,56,57)(H,58,59)/t31?,32-,33+,35-,36-,37+,38-,48-,49+,50+/m0/s1
• InChIKey: VVILFNJTBLVUTA-VOHBSTHLSA-N
• XLogP: 10.09
• TPSA: 156.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.58
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 130395426) is 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C(CC1=O)[C@@H]([C@H](CNCc1ccc(Cl)cc1)OC(=O)CC(C)(C)C(=O)O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]3CC[C@]21C.

What is the InChIKey of 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is VVILFNJTBLVUTA-VOHBSTHLSA-N. The full InChI is InChI=1S/C50H72ClNO9/c1-28(2)41-34(53)22-31-32(35(60-39(54)24-45(3,4)43(56)57)27-52-26-29-12-14-30(51)15-13-29)23-50(11)33(42(31)41)16-17-37-48(9)20-19-38(61-40(55)25-46(5,6)44(58)59)47(7,8)36(48)18-21-49(37,50)10/h12-15,28,31-33,35-38,52H,16-27H2,1-11H3,(H,56,57)(H,58,59)/t31?,32-,33+,35-,36-,37+,38-,48-,49+,50+/m0/s1.

What are the key properties of 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 866.58 g/mol, XLogP of 10.09, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 130395426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).