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

C41H60N4O6 — CID 70994193

About 4-[[(3aR,5aR,5bR,9S)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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 70994193) has the molecular formula C41H60N4O6 and a molecular weight of 704.95 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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: 70994193
• Molecular Formula: C41H60N4O6
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.45
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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=C2C3CCC4C5(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(NC(=O)NCc2ccncn2)CC1=O
• InChI: InChI=1S/C41H60N4O6/c1-24(2)32-27(46)20-41(45-35(50)43-22-25-14-19-42-23-44-25)18-17-39(8)26(33(32)41)10-11-29-38(7)15-13-30(51-31(47)21-36(3,4)34(48)49)37(5,6)28(38)12-16-40(29,39)9/h14,19,23-24,26,28-30H,10-13,15-18,20-22H2,1-9H3,(H,48,49)(H2,43,45,50)/t26?,28?,29?,30-,38?,39+,40+,41+/m0/s1
• InChIKey: OBTFECHAUVNLEY-PSHXSAHLSA-N
• XLogP: 7.42
• TPSA: 147.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.95
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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 70994193) is 4-[[(3aR,5aR,5bR,9S)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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=C2C3CCC4C5(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(NC(=O)NCc2ccncn2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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 OBTFECHAUVNLEY-PSHXSAHLSA-N. The full InChI is InChI=1S/C41H60N4O6/c1-24(2)32-27(46)20-41(45-35(50)43-22-25-14-19-42-23-44-25)18-17-39(8)26(33(32)41)10-11-29-38(7)15-13-30(51-31(47)21-36(3,4)34(48)49)37(5,6)28(38)12-16-40(29,39)9/h14,19,23-24,26,28-30H,10-13,15-18,20-22H2,1-9H3,(H,48,49)(H2,43,45,50)/t26?,28?,29?,30-,38?,39+,40+,41+/m0/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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 704.95 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-4-ylmethylcarbamoylamino)-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 70994193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).