4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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

C40H57N3O6 — CID 70995157

About 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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 70995157) has the molecular formula C40H57N3O6 and a molecular weight of 675.91 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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: 70995157
• Molecular Formula: C40H57N3O6
• Molecular Weight: 675.91 g/mol
• Exact Mass: 675.42
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Nc2ncccn2)CC1=O
• InChI: InChI=1S/C40H57N3O6/c1-23(2)30-25(44)21-40(32(46)43-34-41-19-10-20-42-34)18-17-38(8)24(31(30)40)11-12-27-37(7)15-14-28(49-29(45)22-35(3,4)33(47)48)36(5,6)26(37)13-16-39(27,38)9/h10,19-20,23-24,26-28H,11-18,21-22H2,1-9H3,(H,47,48)(H,41,42,43,46)/t24-,26?,27?,28+,37+,38-,39-,40-/m1/s1
• InChIKey: KSIOUJRYSZFESC-CAQUPFQISA-N
• XLogP: 7.81
• TPSA: 135.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.91
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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 70995157) is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Nc2ncccn2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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 KSIOUJRYSZFESC-CAQUPFQISA-N. The full InChI is InChI=1S/C40H57N3O6/c1-23(2)30-25(44)21-40(32(46)43-34-41-19-10-20-42-34)18-17-38(8)24(31(30)40)11-12-27-37(7)15-14-28(49-29(45)22-35(3,4)33(47)48)36(5,6)26(37)13-16-39(27,38)9/h10,19-20,23-24,26-28H,11-18,21-22H2,1-9H3,(H,47,48)(H,41,42,43,46)/t24-,26?,27?,28+,37+,38-,39-,40-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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 675.91 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylcarbamoyl)-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 70995157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).