4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane

C48H76N2O7 — CID 144647630

About 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane

4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane (PubChem CID 144647630) has the molecular formula C48H76N2O7 and a molecular weight of 793.14 g/mol. Its IUPAC name is 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane.

Molecular Properties

• Compound Name: 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane
• PubChem CID: 144647630
• Molecular Formula: C48H76N2O7
• Molecular Weight: 793.14 g/mol
• Exact Mass: 792.57
• IUPAC Name: 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane
• SMILES: C.CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(CCN(CC2CCC2)C(=O)CN2CCCC2=O)CC1=O
• InChI: InChI=1S/C47H72N2O7.CH4/c1-29(2)40-33(50)25-47(22-24-49(27-30-11-9-12-30)38(52)28-48-23-10-13-37(48)51)21-16-32-31(41(40)47)14-15-35-45(32,7)19-17-34-44(5,6)36(18-20-46(34,35)8)56-39(53)26-43(3,4)42(54)55;/h29-32,34-36H,9-28H2,1-8H3,(H,54,55);1H4
• InChIKey: QHOSIJQIOXIFAH-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.14
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane?

The IUPAC name of 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane (CID 144647630) is 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane.

What is the SMILES notation for 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane?

The canonical SMILES for 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane is C.CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(CCN(CC2CCC2)C(=O)CN2CCCC2=O)CC1=O.

What is the InChIKey of 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane?

The InChIKey is QHOSIJQIOXIFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72N2O7.CH4/c1-29(2)40-33(50)25-47(22-24-49(27-30-11-9-12-30)38(52)28-48-23-10-13-37(48)51)21-16-32-31(41(40)47)14-15-35-45(32,7)19-17-34-44(5,6)36(18-20-46(34,35)8)56-39(53)26-43(3,4)42(54)55;/h29-32,34-36H,9-28H2,1-8H3,(H,54,55);1H4.

What are the key properties of 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane?

4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane has a molecular weight of 793.14 g/mol, XLogP of 9.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[cyclobutylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane is sourced from PubChem (CID 144647630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).