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

C40H62N2O7 — CID 58310996

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

(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58310996) has the molecular formula C40H62N2O7 and a molecular weight of 682.94 g/mol. Its IUPAC name is (3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

• Compound Name: (3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• PubChem CID: 58310996
• Molecular Formula: C40H62N2O7
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.46
• IUPAC Name: (3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• SMILES: C=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)C[C@H](CN2CCCCC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C40H62N2O7/c1-7-8-17-32(44)37(47)27-16-12-10-9-11-15-20-49-26-28(38(48)42-25-31-35(40(31,5)6)36(42)33(45)22-27)21-30(43)23-29(39(2,3)4)24-41-19-14-13-18-34(41)46/h7,27-29,31,35-36H,1,8-26H2,2-6H3/t27-,28+,29-,31+,35+,36-/m1/s1
• InChIKey: KEVIDBJRGHMUAE-SDVAFVKWSA-N
• XLogP: 6.16
• TPSA: 118.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	6.16
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58310996) is (3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

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

The canonical SMILES for (3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)C[C@H](CN2CCCCC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.

What is the InChIKey of (3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The InChIKey is KEVIDBJRGHMUAE-SDVAFVKWSA-N. The full InChI is InChI=1S/C40H62N2O7/c1-7-8-17-32(44)37(47)27-16-12-10-9-11-15-20-49-26-28(38(48)42-25-31-35(40(31,5)6)36(42)33(45)22-27)21-30(43)23-29(39(2,3)4)24-41-19-14-13-18-34(41)46/h7,27-29,31,35-36H,1,8-26H2,2-6H3/t27-,28+,29-,31+,35+,36-/m1/s1.

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

(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 682.94 g/mol, XLogP of 6.16, 11 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)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58310996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).