4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride

C41H65ClN4O6 — CID 158300700

About 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride

4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride (PubChem CID 158300700) has the molecular formula C41H65ClN4O6 and a molecular weight of 745.45 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride
• PubChem CID: 158300700
• Molecular Formula: C41H65ClN4O6
• Molecular Weight: 745.45 g/mol
• Exact Mass: 744.46
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride
• SMILES: C.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)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)Nc2cnn(C)c2)CC1=O.Cl
• InChI: InChI=1S/C40H60N4O6.CH4.ClH/c1-23(2)31-26(45)19-40(43-34(49)42-24-21-41-44(10)22-24)18-17-38(8)25(32(31)40)11-12-28-37(7)15-14-29(50-30(46)20-35(3,4)33(47)48)36(5,6)27(37)13-16-39(28,38)9;;/h21-23,25,27-29H,11-20H2,1-10H3,(H,47,48)(H2,42,43,49);1H4;1H/t25-,27?,28-,29+,37+,38-,39-,40-;;/m1../s1
• InChIKey: QAOPXSDPBVORHD-GKIRWSBKSA-N
• XLogP: 8.75
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.45
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride (CID 158300700) is 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride is C.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)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)Nc2cnn(C)c2)CC1=O.Cl.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride?

The InChIKey is QAOPXSDPBVORHD-GKIRWSBKSA-N. The full InChI is InChI=1S/C40H60N4O6.CH4.ClH/c1-23(2)31-26(45)19-40(43-34(49)42-24-21-41-44(10)22-24)18-17-38(8)25(32(31)40)11-12-28-37(7)15-14-29(50-30(46)20-35(3,4)33(47)48)36(5,6)27(37)13-16-39(28,38)9;;/h21-23,25,27-29H,11-20H2,1-10H3,(H,47,48)(H2,42,43,49);1H4;1H/t25-,27?,28-,29+,37+,38-,39-,40-;;/m1../s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride?

4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride has a molecular weight of 745.45 g/mol, XLogP of 8.75, 7 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,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-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;methane;hydrochloride is sourced from PubChem (CID 158300700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).