(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione

C42H64N2O7 — CID 58311243

About (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione

(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione (PubChem CID 58311243) has the molecular formula C42H64N2O7 and a molecular weight of 708.98 g/mol. Its IUPAC name is (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione.

Molecular Properties

• Compound Name: (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
• PubChem CID: 58311243
• Molecular Formula: C42H64N2O7
• Molecular Weight: 708.98 g/mol
• Exact Mass: 708.47
• IUPAC Name: (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
• SMILES: CC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
• InChI: InChI=1S/C42H64N2O7/c1-40(2,3)29(24-43-34(48)22-41(4,5)23-35(43)49)21-30(45)19-28-15-13-11-9-8-10-12-14-27(38(50)33(47)18-26-16-17-26)20-32(46)37-36-31(42(36,6)7)25-44(37)39(28)51/h26-29,31,36-37H,8-25H2,1-7H3/t27-,28-,29-,31+,36+,37-/m1/s1
• InChIKey: WSTLTSXSMPGMAO-CNHMCKHQSA-N
• XLogP: 6.92
• TPSA: 125.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.98
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

The IUPAC name of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione (CID 58311243) is (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione.

What is the SMILES notation for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

The canonical SMILES for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione is CC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1.

What is the InChIKey of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

The InChIKey is WSTLTSXSMPGMAO-CNHMCKHQSA-N. The full InChI is InChI=1S/C42H64N2O7/c1-40(2,3)29(24-43-34(48)22-41(4,5)23-35(43)49)21-30(45)19-28-15-13-11-9-8-10-12-14-27(38(50)33(47)18-26-16-17-26)20-32(46)37-36-31(42(36,6)7)25-44(37)39(28)51/h26-29,31,36-37H,8-25H2,1-7H3/t27-,28-,29-,31+,36+,37-/m1/s1.

What are the key properties of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione has a molecular weight of 708.98 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione is sourced from PubChem (CID 58311243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).