4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C42H65N3O5 — CID 153261521

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

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 153261521) has the molecular formula C42H65N3O5 and a molecular weight of 692.00 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 153261521
• Molecular Formula: C42H65N3O5
• Molecular Weight: 692.00 g/mol
• Exact Mass: 691.49
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=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)CC[C@@]2(CCNCc2ncccn2)CC1O
• InChI: InChI=1S/C42H65N3O5/c1-26(2)34-28(46)23-42(19-22-43-25-32-44-20-10-21-45-32)18-17-40(8)27(35(34)42)11-12-30-39(7)15-14-31(50-33(47)24-37(3,4)36(48)49)38(5,6)29(39)13-16-41(30,40)9/h10,20-21,26-31,43,46H,11-19,22-25H2,1-9H3,(H,48,49)/t27-,28?,29+,30-,31+,39+,40-,41-,42-/m1/s1
• InChIKey: WVIJUPMHIRGSFJ-XZQBWZKISA-N
• XLogP: 8.14
• TPSA: 121.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.00
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 153261521) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=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)CC[C@@]2(CCNCc2ncccn2)CC1O.

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

The InChIKey is WVIJUPMHIRGSFJ-XZQBWZKISA-N. The full InChI is InChI=1S/C42H65N3O5/c1-26(2)34-28(46)23-42(19-22-43-25-32-44-20-10-21-45-32)18-17-40(8)27(35(34)42)11-12-30-39(7)15-14-31(50-33(47)24-37(3,4)36(48)49)38(5,6)29(39)13-16-41(30,40)9/h10,20-21,26-31,43,46H,11-19,22-25H2,1-9H3,(H,48,49)/t27-,28?,29+,30-,31+,39+,40-,41-,42-/m1/s1.

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

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 692.00 g/mol, XLogP of 8.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-2-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyrimidin-2-ylmethylamino)ethyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 153261521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).