(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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

C43H64N2O8 — CID 58311095

About (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 58311095) has the molecular formula C43H64N2O8 and a molecular weight of 736.99 g/mol. Its IUPAC name is (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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: 58311095
• Molecular Formula: C43H64N2O8
• Molecular Weight: 736.99 g/mol
• Exact Mass: 736.47
• IUPAC Name: (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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)C3CCC(C3)C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C43H64N2O8/c1-8-9-16-34(47)38(49)27-15-13-11-10-12-14-19-53-26(2)32(41(52)44-25-33-36(43(33,6)7)37(44)35(48)21-27)23-31(46)22-30(42(3,4)5)24-45-39(50)28-17-18-29(20-28)40(45)51/h8,26-30,32-33,36-37H,1,9-25H2,2-7H3/t26-,27+,28?,29?,30+,32-,33-,36-,37+/m0/s1
• InChIKey: LGBJIDJGDGTENH-XSFCWCODSA-N
• XLogP: 6.32
• 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	736.99
LogP ≤ 5	6.32
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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 58311095) is (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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)C3CCC(C3)C2=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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 LGBJIDJGDGTENH-XSFCWCODSA-N. The full InChI is InChI=1S/C43H64N2O8/c1-8-9-16-34(47)38(49)27-15-13-11-10-12-14-19-53-26(2)32(41(52)44-25-33-36(43(33,6)7)37(44)35(48)21-27)23-31(46)22-30(42(3,4)5)24-45-39(50)28-17-18-29(20-28)40(45)51/h8,26-30,32-33,36-37H,1,9-25H2,2-7H3/t26-,27+,28?,29?,30+,32-,33-,36-,37+/m0/s1.

What are the key properties of (3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 736.99 g/mol, XLogP of 6.32, 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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 58311095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).