(4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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

C29H38N8O7S — CID 166621718

About (4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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 166621718) has the molecular formula C29H38N8O7S and a molecular weight of 642.74 g/mol. Its IUPAC name is (4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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: 166621718
• Molecular Formula: C29H38N8O7S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.26
• IUPAC Name: (4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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: Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1cc(=O)n(C)c(=O)n1C)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C
• InChI: InChI=1S/C29H38N8O7S/c1-13(2)21-26-34-23(16(6)44-26)25(41)30-15(5)10-37(28(42)18-9-20(39)36(8)29(43)35(18)7)11-19(38)32-22(14(3)4)27-31-17(12-45-27)24(40)33-21/h9,12-15,21-22H,10-11H2,1-8H3,(H,30,41)(H,32,38)(H,33,40)/t15-,21-,22+/m1/s1
• InChIKey: HQFFJUZJSDFBCX-RTOPAQNCSA-N
• XLogP: 1.05
• TPSA: 190.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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 166621718) is (4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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 Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1cc(=O)n(C)c(=O)n1C)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C.

What is the InChIKey of (4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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 HQFFJUZJSDFBCX-RTOPAQNCSA-N. The full InChI is InChI=1S/C29H38N8O7S/c1-13(2)21-26-34-23(16(6)44-26)25(41)30-15(5)10-37(28(42)18-9-20(39)36(8)29(43)35(18)7)11-19(38)32-22(14(3)4)27-31-17(12-45-27)24(40)33-21/h9,12-15,21-22H,10-11H2,1-8H3,(H,30,41)(H,32,38)(H,33,40)/t15-,21-,22+/m1/s1.

What are the key properties of (4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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 642.74 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17S)-13-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-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 166621718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).