3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid

C51H75ClN2O5S — CID 145344289

About 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344289) has the molecular formula C51H75ClN2O5S and a molecular weight of 863.69 g/mol. Its IUPAC name is 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 145344289
• Molecular Formula: C51H75ClN2O5S
• Molecular Weight: 863.69 g/mol
• Exact Mass: 862.51
• IUPAC Name: 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]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(Cl)cc2OCCN2CCSCC2)CC1=O
• InChI: InChI=1S/C51H75ClN2O5S/c1-31(2)45-41(56)29-51(18-19-53-30-33-8-9-35(52)27-42(33)59-23-20-54-21-24-60-25-22-54)17-13-39-36(46(45)51)10-11-44-49(39,6)16-14-43-48(4,5)34(12-15-50(43,44)7)26-40(55)37-28-38(32(37)3)47(57)58/h8-9,27,31-32,34,36-39,43-44,53H,10-26,28-30H2,1-7H3,(H,57,58)
• InChIKey: HVRDQNMEYQMRJY-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.69
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344289) is 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]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(Cl)cc2OCCN2CCSCC2)CC1=O.

What is the InChIKey of 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The InChIKey is HVRDQNMEYQMRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75ClN2O5S/c1-31(2)45-41(56)29-51(18-19-53-30-33-8-9-35(52)27-42(33)59-23-20-54-21-24-60-25-22-54)17-13-39-36(46(45)51)10-11-44-49(39,6)16-14-43-48(4,5)34(12-15-50(43,44)7)26-40(55)37-28-38(32(37)3)47(57)58/h8-9,27,31-32,34,36-39,43-44,53H,10-26,28-30H2,1-7H3,(H,57,58).

What are the key properties of 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid?

3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 863.69 g/mol, XLogP of 10.77, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-[2-[[4-chloro-2-(2-thiomorpholin-4-ylethoxy)phenyl]methylamino]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]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).