(4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-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

C32H42N6O5S — CID 165420700

About (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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 165420700) has the molecular formula C32H42N6O5S and a molecular weight of 622.79 g/mol. Its IUPAC name is (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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: 165420700
• Molecular Formula: C32H42N6O5S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.29
• IUPAC Name: (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-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(CC2CCOCC2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1
• InChI: InChI=1S/C32H42N6O5S/c1-20(2)13-24-16-38(15-23-9-11-42-12-10-23)17-28(39)35-25(14-22-7-5-4-6-8-22)32-37-27(19-44-32)30(41)33-21(3)31-36-26(18-43-31)29(40)34-24/h4-8,18-21,23-25H,9-17H2,1-3H3,(H,33,41)(H,34,40)(H,35,39)/t21-,24-,25-/m1/s1
• InChIKey: VPTXYBVUXQTADA-NQHRYMMQSA-N
• XLogP: 3.91
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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 165420700) is (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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(CC2CCOCC2)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-(oxan-4-ylmethyl)-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 VPTXYBVUXQTADA-NQHRYMMQSA-N. The full InChI is InChI=1S/C32H42N6O5S/c1-20(2)13-24-16-38(15-23-9-11-42-12-10-23)17-28(39)35-25(14-22-7-5-4-6-8-22)32-37-27(19-44-32)30(41)33-21(3)31-36-26(18-43-31)29(40)34-24/h4-8,18-21,23-25H,9-17H2,1-3H3,(H,33,41)(H,34,40)(H,35,39)/t21-,24-,25-/m1/s1.

What are the key properties of (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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 622.79 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 165420700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).