4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C41H60N4O6 — CID 123396421

About 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123396421) has the molecular formula C41H60N4O6 and a molecular weight of 704.95 g/mol. Its IUPAC name is 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 123396421
• Molecular Formula: C41H60N4O6
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.45
• IUPAC Name: 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1C(=O)C[C@]2(NC(=O)NCc3ncccn3)CC[C@]3(C)C(=C12)CCC1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C2CC[C@]13C
• InChI: InChI=1S/C41H60N4O6/c1-24(2)32-26(46)21-41(45-35(50)44-23-30-42-19-10-20-43-30)18-17-39(8)25(33(32)41)11-12-28-38(7)15-14-29(51-31(47)22-36(3,4)34(48)49)37(5,6)27(38)13-16-40(28,39)9/h10,19-20,24,27-29,32H,11-18,21-23H2,1-9H3,(H,48,49)(H2,44,45,50)/t27?,28?,29-,32?,38-,39+,40+,41+/m0/s1
• InChIKey: UXLKBSCAFRYBOV-QJCHNPJDSA-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

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 123396421) is 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1C(=O)C[C@]2(NC(=O)NCc3ncccn3)CC[C@]3(C)C(=C12)CCC1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C2CC[C@]13C.

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

The InChIKey is UXLKBSCAFRYBOV-QJCHNPJDSA-N. The full InChI is InChI=1S/C41H60N4O6/c1-24(2)32-26(46)21-41(45-35(50)44-23-30-42-19-10-20-43-30)18-17-39(8)25(33(32)41)11-12-28-38(7)15-14-29(51-31(47)22-36(3,4)34(48)49)37(5,6)27(38)13-16-40(28,39)9/h10,19-20,24,27-29,32H,11-18,21-23H2,1-9H3,(H,48,49)(H2,44,45,50)/t27?,28?,29-,32?,38-,39+,40+,41+/m0/s1.

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

4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-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,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123396421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).