(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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

C31H40N6O4S — CID 162627785

About (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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 162627785) has the molecular formula C31H40N6O4S and a molecular weight of 592.77 g/mol. Its IUPAC name is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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: 162627785
• Molecular Formula: C31H40N6O4S
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.28
• IUPAC Name: (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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)=CCN1CC(=O)N[C@@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)C1
• InChI: InChI=1S/C31H40N6O4S/c1-18(2)12-13-37-15-23(14-22-10-8-7-9-11-22)33-28(39)24-17-42-31(34-24)20(5)32-29(40)27-21(6)41-30(36-27)26(19(3)4)35-25(38)16-37/h7-12,17,19-20,23,26H,13-16H2,1-6H3,(H,32,40)(H,33,39)(H,35,38)/t20-,23-,26+/m1/s1
• InChIKey: UBTZHKSBQCARTA-WIOYSNFSSA-N
• XLogP: 4.37
• TPSA: 129.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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 162627785) is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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)=CCN1CC(=O)N[C@@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)C1.

What is the InChIKey of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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 UBTZHKSBQCARTA-WIOYSNFSSA-N. The full InChI is InChI=1S/C31H40N6O4S/c1-18(2)12-13-37-15-23(14-22-10-8-7-9-11-22)33-28(39)24-17-42-31(34-24)20(5)32-29(40)27-21(6)41-30(36-27)26(19(3)4)35-25(38)16-37/h7-12,17,19-20,23,26H,13-16H2,1-6H3,(H,32,40)(H,33,39)(H,35,38)/t20-,23-,26+/m1/s1.

What are the key properties of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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 592.77 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-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 162627785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).