4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C42H70N2O5 — CID 126757961

About 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 126757961) has the molecular formula C42H70N2O5 and a molecular weight of 683.03 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 126757961
• Molecular Formula: C42H70N2O5
• Molecular Weight: 683.03 g/mol
• Exact Mass: 682.53
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CCN(C(=O)C[C@]12CCC[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C1CC(C)N(C)C1
• InChI: InChI=1S/C42H70N2O5/c1-11-44(28-23-27(2)43(10)26-28)34(45)24-42-18-12-13-30(42)29-14-15-32-39(7)19-17-33(49-35(46)25-37(3,4)36(47)48)38(5,6)31(39)16-20-41(32,9)40(29,8)21-22-42/h27-33H,11-26H2,1-10H3,(H,47,48)/t27?,28?,29-,30-,31?,32?,33+,39+,40-,41-,42-/m1/s1
• InChIKey: AAAOBETVHARQNF-VLWAOGCSSA-N
• XLogP: 8.59
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.03
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 126757961) is 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CCN(C(=O)C[C@]12CCC[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C1CC(C)N(C)C1.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is AAAOBETVHARQNF-VLWAOGCSSA-N. The full InChI is InChI=1S/C42H70N2O5/c1-11-44(28-23-27(2)43(10)26-28)34(45)24-42-18-12-13-30(42)29-14-15-32-39(7)19-17-33(49-35(46)25-37(3,4)36(47)48)38(5,6)31(39)16-20-41(32,9)40(29,8)21-22-42/h27-33H,11-26H2,1-10H3,(H,47,48)/t27?,28?,29-,30-,31?,32?,33+,39+,40-,41-,42-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 683.03 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(1,5-dimethylpyrrolidin-3-yl)-ethylamino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 126757961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).