4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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

C46H74N2O6 — CID 130396987

About 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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 130396987) has the molecular formula C46H74N2O6 and a molecular weight of 751.11 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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: 130396987
• Molecular Formula: C46H74N2O6
• Molecular Weight: 751.11 g/mol
• Exact Mass: 750.55
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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(=O)N(C)CCN(CC[C@@]12CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C1=C(C(C)C)C(=O)C2)CC1CC1
• InChI: InChI=1S/C46H74N2O6/c1-29(2)38-33(50)26-46(22-23-48(28-31-12-13-31)25-24-47(11)30(3)49)21-20-44(9)32(39(38)46)14-15-35-43(8)18-17-36(54-37(51)27-41(4,5)40(52)53)42(6,7)34(43)16-19-45(35,44)10/h29,31-32,34-36H,12-28H2,1-11H3,(H,52,53)/t32-,34?,35?,36+,43+,44-,45-,46-/m1/s1
• InChIKey: WZULJHKOJUAJMU-VZGDKGATSA-N
• XLogP: 8.96
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.11
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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 130396987) is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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(=O)N(C)CCN(CC[C@@]12CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C1=C(C(C)C)C(=O)C2)CC1CC1.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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 WZULJHKOJUAJMU-VZGDKGATSA-N. The full InChI is InChI=1S/C46H74N2O6/c1-29(2)38-33(50)26-46(22-23-48(28-31-12-13-31)25-24-47(11)30(3)49)21-20-44(9)32(39(38)46)14-15-35-43(8)18-17-36(54-37(51)27-41(4,5)40(52)53)42(6,7)34(43)16-19-45(35,44)10/h29,31-32,34-36H,12-28H2,1-11H3,(H,52,53)/t32-,34?,35?,36+,43+,44-,45-,46-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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 751.11 g/mol, XLogP of 8.96, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)amino]ethyl]-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 130396987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).