(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C43H66N2O8 — CID 58311288

About (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311288) has the molecular formula C43H66N2O8 and a molecular weight of 739.01 g/mol. Its IUPAC name is (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

• Compound Name: (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• PubChem CID: 58311288
• Molecular Formula: C43H66N2O8
• Molecular Weight: 739.01 g/mol
• Exact Mass: 738.48
• IUPAC Name: (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-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]1CCCCCCCO[C@@H](C)[C@H](CC(=O)C[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C43H66N2O8/c1-10-11-18-33(47)39(51)28-17-15-13-12-14-16-19-53-27(2)31(40(52)45-26-32-37(43(32,8)9)38(45)34(48)20-28)22-30(46)21-29(41(3,4)5)25-44-35(49)23-42(6,7)24-36(44)50/h10,27-29,31-32,37-38H,1,11-26H2,2-9H3/t27-,28+,29+,31-,32-,37-,38+/m0/s1
• InChIKey: IXBCVQDUODELSA-SHTZXKPGSA-N
• XLogP: 6.71
• TPSA: 135.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.01
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The IUPAC name of (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311288) is (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The canonical SMILES for (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-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]1CCCCCCCO[C@@H](C)[C@H](CC(=O)C[C@H](CN2C(=O)CC(C)(C)CC2=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,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The InChIKey is IXBCVQDUODELSA-SHTZXKPGSA-N. The full InChI is InChI=1S/C43H66N2O8/c1-10-11-18-33(47)39(51)28-17-15-13-12-14-16-19-53-27(2)31(40(52)45-26-32-37(43(32,8)9)38(45)34(48)20-28)22-30(46)21-29(41(3,4)5)25-44-35(49)23-42(6,7)24-36(44)50/h10,27-29,31-32,37-38H,1,11-26H2,2-9H3/t27-,28+,29+,31-,32-,37-,38+/m0/s1.

What are the key properties of (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 739.01 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).