3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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

C50H72N2O5S — CID 145344670

About 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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 145344670) has the molecular formula C50H72N2O5S and a molecular weight of 813.20 g/mol. Its IUPAC name is 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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: 145344670
• Molecular Formula: C50H72N2O5S
• Molecular Weight: 813.20 g/mol
• Exact Mass: 812.52
• IUPAC Name: 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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(CC(=O)NCc2ccc(CN3CCSCC3)cc2)CC1=O
• InChI: InChI=1S/C50H72N2O5S/c1-30(2)44-40(54)26-50(27-43(55)51-28-32-8-10-33(11-9-32)29-52-20-22-58-23-21-52)19-15-38-35(45(44)50)12-13-42-48(38,6)18-16-41-47(4,5)34(14-17-49(41,42)7)24-39(53)36-25-37(31(36)3)46(56)57/h8-11,30-31,34-38,41-42H,12-29H2,1-7H3,(H,51,55)(H,56,57)
• InChIKey: ONANJOHRHLFBGN-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.20
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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 145344670) is 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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(CC(=O)NCc2ccc(CN3CCSCC3)cc2)CC1=O.

What is the InChIKey of 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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 ONANJOHRHLFBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2O5S/c1-30(2)44-40(54)26-50(27-43(55)51-28-32-8-10-33(11-9-32)29-52-20-22-58-23-21-52)19-15-38-35(45(44)50)12-13-42-48(38,6)18-16-41-47(4,5)34(14-17-49(41,42)7)24-39(53)36-25-37(31(36)3)46(56)57/h8-11,30-31,34-38,41-42H,12-29H2,1-7H3,(H,51,55)(H,56,57).

What are the key properties of 3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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 813.20 g/mol, XLogP of 9.76, 11 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-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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 145344670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).