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

C42H61N3O6 — CID 123492059

About 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-4-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-(pyridin-4-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 123492059) has the molecular formula C42H61N3O6 and a molecular weight of 703.97 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-(pyridin-4-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-(pyridin-4-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: 123492059
• Molecular Formula: C42H61N3O6
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.46
• IUPAC Name: 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-4-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)NCc3ccncc3)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/C42H61N3O6/c1-25(2)33-28(46)22-42(45-36(50)44-24-26-14-20-43-21-15-26)19-18-40(8)27(34(33)42)10-11-30-39(7)16-13-31(51-32(47)23-37(3,4)35(48)49)38(5,6)29(39)12-17-41(30,40)9/h14-15,20-21,25,29-31,33H,10-13,16-19,22-24H2,1-9H3,(H,48,49)(H2,44,45,50)/t29?,30?,31-,33?,39-,40+,41+,42+/m0/s1
• InChIKey: BYXZRSHWSKVVLG-YMAUBOMDSA-N
• XLogP: 8.03
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(pyridin-4-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-(pyridin-4-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 123492059) is 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-4-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-(pyridin-4-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-(pyridin-4-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)NCc3ccncc3)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-(pyridin-4-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 BYXZRSHWSKVVLG-YMAUBOMDSA-N. The full InChI is InChI=1S/C42H61N3O6/c1-25(2)33-28(46)22-42(45-36(50)44-24-26-14-20-43-21-15-26)19-18-40(8)27(34(33)42)10-11-30-39(7)16-13-31(51-32(47)23-37(3,4)35(48)49)38(5,6)29(39)12-17-41(30,40)9/h14-15,20-21,25,29-31,33H,10-13,16-19,22-24H2,1-9H3,(H,48,49)(H2,44,45,50)/t29?,30?,31-,33?,39-,40+,41+,42+/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-(pyridin-4-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-(pyridin-4-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 703.97 g/mol, XLogP of 8.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(pyridin-4-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 123492059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).