(2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C28H34N8O5 — CID 131944767

About (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131944767) has the molecular formula C28H34N8O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

• Compound Name: (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• PubChem CID: 131944767
• Molecular Formula: C28H34N8O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.27
• IUPAC Name: (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• SMILES: Cc1cc(CC(=O)N2C[C@@H]3C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cn3nn2)on1
• InChI: InChI=1S/C28H34N8O5/c1-16(2)25-28(40)30-22(10-18-7-5-4-6-8-18)26(38)29-13-19-14-36(34-32-19)20-11-23(27(39)31-25)35(15-20)24(37)12-21-9-17(3)33-41-21/h4-9,14,16,20,22-23,25H,10-13,15H2,1-3H3,(H,29,38)(H,30,40)(H,31,39)/t20-,22+,23-,25-/m0/s1
• InChIKey: QQRDDZKXFYRFDB-APWUFGDNSA-N
• XLogP: 0.46
• TPSA: 164.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131944767) is (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is Cc1cc(CC(=O)N2C[C@@H]3C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cn3nn2)on1.

What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The InChIKey is QQRDDZKXFYRFDB-APWUFGDNSA-N. The full InChI is InChI=1S/C28H34N8O5/c1-16(2)25-28(40)30-22(10-18-7-5-4-6-8-18)26(38)29-13-19-14-36(34-32-19)20-11-23(27(39)31-25)35(15-20)24(37)12-21-9-17(3)33-41-21/h4-9,14,16,20,22-23,25H,10-13,15H2,1-3H3,(H,29,38)(H,30,40)(H,31,39)/t20-,22+,23-,25-/m0/s1.

What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

(2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 562.63 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131944767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).