3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

C50H72N2O7 — CID 145344691

About 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344691) has the molecular formula C50H72N2O7 and a molecular weight of 813.13 g/mol. Its IUPAC name is 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 145344691
• Molecular Formula: C50H72N2O7
• Molecular Weight: 813.13 g/mol
• Exact Mass: 812.53
• IUPAC Name: 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCc2ccc(OCCN3CCOCC3)cc2)CC1=O
• InChI: InChI=1S/C50H72N2O7/c1-30(2)45-42(54)27-50(28-44(55)51-29-33-7-9-35(10-8-33)59-24-21-52-19-22-58-23-20-52)18-15-40-36(46(45)50)11-12-43-48(5)16-13-34(31(3)39(48)14-17-49(40,43)6)25-41(53)37-26-38(32(37)4)47(56)57/h7-10,30-32,34,36-40,43H,11-29H2,1-6H3,(H,51,55)(H,56,57)
• InChIKey: QSIQTTOPHOAVNH-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.13
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344691) is 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCc2ccc(OCCN3CCOCC3)cc2)CC1=O.

What is the InChIKey of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The InChIKey is QSIQTTOPHOAVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2O7/c1-30(2)45-42(54)27-50(28-44(55)51-29-33-7-9-35(10-8-33)59-24-21-52-19-22-58-23-20-52)18-15-40-36(46(45)50)11-12-43-48(5)16-13-34(31(3)39(48)14-17-49(40,43)6)25-41(53)37-26-38(32(37)4)47(56)57/h7-10,30-32,34,36-40,43H,11-29H2,1-6H3,(H,51,55)(H,56,57).

What are the key properties of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 813.13 g/mol, XLogP of 8.54, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).