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

C50H75N3O4 — CID 145344535

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

3-[2-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344535) has the molecular formula C50H75N3O4 and a molecular weight of 782.17 g/mol. Its IUPAC name is 3-[2-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,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-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 145344535
• Molecular Formula: C50H75N3O4
• Molecular Weight: 782.17 g/mol
• Exact Mass: 781.58
• IUPAC Name: 3-[2-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,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(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C3CCC2(CCNCc2ccc(CN3CCN(C)CC3)cc2)CC1=O
• InChI: InChI=1S/C50H75N3O4/c1-31(2)45-43(55)28-50(20-21-51-29-33-8-10-34(11-9-33)30-53-24-22-52(7)23-25-53)19-17-36-37-13-15-44-48(4,5)35(26-42(54)39-27-40(32(39)3)47(56)57)16-18-49(44,6)41(37)14-12-38(36)46(45)50/h8-11,31-32,35-41,44,51H,12-30H2,1-7H3,(H,56,57)
• InChIKey: LPILQWCCJXLOJT-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 89.95 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	782.17
LogP ≤ 5	9.05
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-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,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-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344535) is 3-[2-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,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-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,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-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,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(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C3CCC2(CCNCc2ccc(CN3CCN(C)CC3)cc2)CC1=O.

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

The InChIKey is LPILQWCCJXLOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75N3O4/c1-31(2)45-43(55)28-50(20-21-51-29-33-8-10-34(11-9-33)30-53-24-22-52(7)23-25-53)19-17-36-37-13-15-44-48(4,5)35(26-42(54)39-27-40(32(39)3)47(56)57)16-18-49(44,6)41(37)14-12-38(36)46(45)50/h8-11,31-32,35-41,44,51H,12-30H2,1-7H3,(H,56,57).

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

3-[2-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,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 782.17 g/mol, XLogP of 9.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8,8,11a-trimethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,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 145344535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).