(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C42H66N2O7 — CID 58311232

About (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311232) has the molecular formula C42H66N2O7 and a molecular weight of 711.00 g/mol. Its IUPAC name is (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

• Compound Name: (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• PubChem CID: 58311232
• Molecular Formula: C42H66N2O7
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.49
• IUPAC Name: (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• SMILES: CC1(C)CCN(C[C@@H](CC(=O)C[C@H]2COCCCCCCC[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/C42H66N2O7/c1-40(2,3)30(24-43-17-16-41(4,5)23-35(43)48)22-31(45)20-29-26-51-18-12-10-8-9-11-13-28(38(49)34(47)19-27-14-15-27)21-33(46)37-36-32(42(36,6)7)25-44(37)39(29)50/h27-30,32,36-37H,8-26H2,1-7H3/t28-,29+,30-,32+,36+,37-/m1/s1
• InChIKey: MPAYUSGKCBDNNI-ICRYZMAJSA-N
• XLogP: 6.63
• TPSA: 118.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	6.63
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'}

Frequently Asked Questions

What is the IUPAC name of (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The IUPAC name of (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311232) is (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

What is the SMILES notation for (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The canonical SMILES for (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CC1(C)CCN(C[C@@H](CC(=O)C[C@H]2COCCCCCCC[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 (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The InChIKey is MPAYUSGKCBDNNI-ICRYZMAJSA-N. The full InChI is InChI=1S/C42H66N2O7/c1-40(2,3)30(24-43-17-16-41(4,5)23-35(43)48)22-31(45)20-29-26-51-18-12-10-8-9-11-13-28(38(49)34(47)19-27-14-15-27)21-33(46)37-36-32(42(36,6)7)25-44(37)39(29)50/h27-30,32,36-37H,8-26H2,1-7H3/t28-,29+,30-,32+,36+,37-/m1/s1.

What are the key properties of (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 711.00 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).