(4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C35H38N6O5S — CID 163305926

About (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 163305926) has the molecular formula C35H38N6O5S and a molecular weight of 654.79 g/mol. Its IUPAC name is (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

• Compound Name: (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• PubChem CID: 163305926
• Molecular Formula: C35H38N6O5S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.26
• IUPAC Name: (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• SMILES: CC(C)C[C@@H]1CN(C(=O)/C=C/c2ccccc2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1
• InChI: InChI=1S/C35H38N6O5S/c1-22(2)16-26-18-41(31(43)15-14-24-10-6-4-7-11-24)19-30(42)38-27(17-25-12-8-5-9-13-25)35-40-29(21-47-35)33(45)36-23(3)34-39-28(20-46-34)32(44)37-26/h4-15,20-23,26-27H,16-19H2,1-3H3,(H,36,45)(H,37,44)(H,38,42)/b15-14+/t23-,26-,27-/m1/s1
• InChIKey: JJXPWIFOUMPHSV-ITDMNLRKSA-N
• XLogP: 4.72
• TPSA: 146.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The IUPAC name of (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 163305926) is (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

What is the SMILES notation for (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The canonical SMILES for (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is CC(C)C[C@@H]1CN(C(=O)/C=C/c2ccccc2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1.

What is the InChIKey of (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The InChIKey is JJXPWIFOUMPHSV-ITDMNLRKSA-N. The full InChI is InChI=1S/C35H38N6O5S/c1-22(2)16-26-18-41(31(43)15-14-24-10-6-4-7-11-24)19-30(42)38-27(17-25-12-8-5-9-13-25)35-40-29(21-47-35)33(45)36-23(3)34-39-28(20-46-34)32(44)37-26/h4-15,20-23,26-27H,16-19H2,1-3H3,(H,36,45)(H,37,44)(H,38,42)/b15-14+/t23-,26-,27-/m1/s1.

What are the key properties of (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

(4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 654.79 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 163305926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).