3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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

C51H74N2O6 — CID 145344287

About 3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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 145344287) has the molecular formula C51H74N2O6 and a molecular weight of 811.16 g/mol. Its IUPAC name is 3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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: 145344287
• Molecular Formula: C51H74N2O6
• Molecular Weight: 811.16 g/mol
• Exact Mass: 810.55
• IUPAC Name: 3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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(CC(=O)NCc2ccc(CN3CCC(O)CC3)cc2)CC1=O
• InChI: InChI=1S/C51H74N2O6/c1-30(2)45-41(56)26-51(27-44(57)52-28-32-8-10-33(11-9-32)29-53-22-17-35(54)18-23-53)21-15-39-36(46(45)51)12-13-43-49(39,6)20-16-42-48(4,5)34(14-19-50(42,43)7)24-40(55)37-25-38(31(37)3)47(58)59/h8-11,30-31,34-39,42-43,54H,12-29H2,1-7H3,(H,52,57)(H,58,59)
• InChIKey: JIWFBYBYCMMVQI-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.16
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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 145344287) is 3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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(CC(=O)NCc2ccc(CN3CCC(O)CC3)cc2)CC1=O.

What is the InChIKey of 3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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 JIWFBYBYCMMVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N2O6/c1-30(2)45-41(56)26-51(27-44(57)52-28-32-8-10-33(11-9-32)29-53-22-17-35(54)18-23-53)21-15-39-36(46(45)51)12-13-43-49(39,6)20-16-42-48(4,5)34(14-19-50(42,43)7)24-40(55)37-25-38(31(37)3)47(58)59/h8-11,30-31,34-39,42-43,54H,12-29H2,1-7H3,(H,52,57)(H,58,59).

What are the key properties of 3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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 811.16 g/mol, XLogP of 9.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-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 145344287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).