[5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol

C42H66N2O7 — CID 143827318

About [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol

[5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol (PubChem CID 143827318) has the molecular formula C42H66N2O7 and a molecular weight of 711.00 g/mol. Its IUPAC name is [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol.

Molecular Properties

• Compound Name: [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol
• PubChem CID: 143827318
• Molecular Formula: C42H66N2O7
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.49
• IUPAC Name: [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(NC(=O)CCN2CCCC2=O)CC1=O.CO
• InChI: InChI=1S/C41H62N2O6.CH4O/c1-25(2)35-28(45)22-41(42-32(46)16-21-43-20-9-10-33(43)47)19-13-27-26(36(35)41)11-12-30-39(27,7)17-14-29-38(5,6)31(15-18-40(29,30)8)49-34(48)23-37(3,4)24-44;1-2/h24-27,29-31H,9-23H2,1-8H3,(H,42,46);2H,1H3
• InChIKey: BBMTVYALAYGKFG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol?

The IUPAC name of [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol (CID 143827318) is [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol.

What is the SMILES notation for [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol?

The canonical SMILES for [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(NC(=O)CCN2CCCC2=O)CC1=O.CO.

What is the InChIKey of [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol?

The InChIKey is BBMTVYALAYGKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2O6.CH4O/c1-25(2)35-28(45)22-41(42-32(46)16-21-43-20-9-10-33(43)47)19-13-27-26(36(35)41)11-12-30-39(27,7)17-14-29-38(5,6)31(15-18-40(29,30)8)49-34(48)23-37(3,4)24-44;1-2/h24-27,29-31H,9-23H2,1-8H3,(H,42,46);2H,1H3.

What are the key properties of [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol?

[5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol has a molecular weight of 711.00 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol is sourced from PubChem (CID 143827318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).