3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

C50H74N2O4S — CID 145344547

About 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344547) has the molecular formula C50H74N2O4S and a molecular weight of 799.22 g/mol. Its IUPAC name is 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 145344547
• Molecular Formula: C50H74N2O4S
• Molecular Weight: 799.22 g/mol
• Exact Mass: 798.54
• IUPAC Name: 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNCc2ccc(CN3CCSCC3)cc2)CC1=O
• InChI: InChI=1S/C50H74N2O4S/c1-31(2)44-41(54)28-50(20-21-51-29-33-8-10-34(11-9-33)30-52-22-24-57-25-23-52)19-15-39-36(45(44)50)12-13-43-48(39,6)18-16-42-47(4,5)35(14-17-49(42,43)7)26-40(53)37-27-38(32(37)3)46(55)56/h8-11,31-32,35-39,42-43,51H,12-30H2,1-7H3,(H,55,56)
• InChIKey: NXNJKPOOKVGRPH-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.22
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344547) is 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNCc2ccc(CN3CCSCC3)cc2)CC1=O.

What is the InChIKey of 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The InChIKey is NXNJKPOOKVGRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N2O4S/c1-31(2)44-41(54)28-50(20-21-51-29-33-8-10-34(11-9-33)30-52-22-24-57-25-23-52)19-15-39-36(45(44)50)12-13-43-48(39,6)18-16-42-47(4,5)35(14-17-49(42,43)7)26-40(53)37-27-38(32(37)3)46(55)56/h8-11,31-32,35-39,42-43,51H,12-30H2,1-7H3,(H,55,56).

What are the key properties of 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 799.22 g/mol, XLogP of 10.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).