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

C42H68N2O7 — CID 70994171

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

4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 70994171) has the molecular formula C42H68N2O7 and a molecular weight of 713.01 g/mol. Its IUPAC name is 4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 70994171
• Molecular Formula: C42H68N2O7
• Molecular Weight: 713.01 g/mol
• Exact Mass: 712.50
• IUPAC Name: 4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1C(=O)C[C@]2(NC(=O)OC3CCN(C)CC3)CC[C@]3(C)C(CCC4C3(C)CCC3C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]34C)C12
• InChI: InChI=1S/C42H68N2O7/c1-25(2)33-28(45)23-42(43-36(49)50-26-15-21-44(10)22-16-26)20-19-40(8)27(34(33)42)11-12-30-39(7)17-14-31(51-32(46)24-37(3,4)35(47)48)38(5,6)29(39)13-18-41(30,40)9/h25-27,29-31,33-34H,11-24H2,1-10H3,(H,43,49)(H,47,48)/t27?,29?,30?,31-,33?,34?,39-,40+,41?,42+/m0/s1
• InChIKey: CIAUKDUKXUPGGT-DSIHOTLTSA-N
• XLogP: 7.89
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.01
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 70994171) is 4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1C(=O)C[C@]2(NC(=O)OC3CCN(C)CC3)CC[C@]3(C)C(CCC4C3(C)CCC3C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]34C)C12.

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

The InChIKey is CIAUKDUKXUPGGT-DSIHOTLTSA-N. The full InChI is InChI=1S/C42H68N2O7/c1-25(2)33-28(45)23-42(43-36(49)50-26-15-21-44(10)22-16-26)20-19-40(8)27(34(33)42)11-12-30-39(7)17-14-31(51-32(46)24-37(3,4)35(47)48)38(5,6)29(39)13-18-41(30,40)9/h25-27,29-31,33-34H,11-24H2,1-10H3,(H,43,49)(H,47,48)/t27?,29?,30?,31-,33?,34?,39-,40+,41?,42+/m0/s1.

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

4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 713.01 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 70994171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).