O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate

C28H33N3O5SSi — CID 25266353

About O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate

O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate (PubChem CID 25266353) has the molecular formula C28H33N3O5SSi and a molecular weight of 551.74 g/mol. Its IUPAC name is O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

• Compound Name: O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate
• PubChem CID: 25266353
• Molecular Formula: C28H33N3O5SSi
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.19
• IUPAC Name: O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=S)N(C)C)cc1c2CC[Si](C)(C)C
• InChI: InChI=1S/C28H33N3O5SSi/c1-7-28(34)21-13-23-24-19(14-31(23)25(32)20(21)15-35-26(28)33)17(10-11-38(4,5)6)18-12-16(8-9-22(18)29-24)36-27(37)30(2)3/h8-9,12-13,34H,7,10-11,14-15H2,1-6H3/t28-/m0/s1
• InChIKey: KHVLJFWTQJOJMN-NDEPHWFRSA-N
• XLogP: 4.19
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate?

The IUPAC name of O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate (CID 25266353) is O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate.

What is the SMILES notation for O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate?

The canonical SMILES for O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=S)N(C)C)cc1c2CC[Si](C)(C)C.

What is the InChIKey of O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate?

The InChIKey is KHVLJFWTQJOJMN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33N3O5SSi/c1-7-28(34)21-13-23-24-19(14-31(23)25(32)20(21)15-35-26(28)33)17(10-11-38(4,5)6)18-12-16(8-9-22(18)29-24)36-27(37)30(2)3/h8-9,12-13,34H,7,10-11,14-15H2,1-6H3/t28-/m0/s1.

What are the key properties of O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate?

O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate has a molecular weight of 551.74 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 25266353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).