1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea

C33H41FN4O5SSi — CID 177278528

About 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea (PubChem CID 177278528) has the molecular formula C33H41FN4O5SSi and a molecular weight of 652.87 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea
• PubChem CID: 177278528
• Molecular Formula: C33H41FN4O5SSi
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.26
• IUPAC Name: 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=S)NCCO[Si](C)(C)C(C)(C)C)CC3
• InChI: InChI=1S/C33H41FN4O5SSi/c1-8-33(41)21-13-25-28-19(15-38(25)29(39)20(21)16-42-30(33)40)27-23(10-9-18-17(2)22(34)14-24(36-28)26(18)27)37-31(44)35-11-12-43-45(6,7)32(3,4)5/h13-14,23,41H,8-12,15-16H2,1-7H3,(H2,35,37,44)/t23-,33-/m0/s1
• InChIKey: ACHKFXHXCJWISK-WYOOIXGGSA-N
• XLogP: 5.00
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea?

The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea (CID 177278528) is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea.

What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea?

The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=S)NCCO[Si](C)(C)C(C)(C)C)CC3.

What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea?

The InChIKey is ACHKFXHXCJWISK-WYOOIXGGSA-N. The full InChI is InChI=1S/C33H41FN4O5SSi/c1-8-33(41)21-13-25-28-19(15-38(25)29(39)20(21)16-42-30(33)40)27-23(10-9-18-17(2)22(34)14-24(36-28)26(18)27)37-31(44)35-11-12-43-45(6,7)32(3,4)5/h13-14,23,41H,8-12,15-16H2,1-7H3,(H2,35,37,44)/t23-,33-/m0/s1.

What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea?

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea has a molecular weight of 652.87 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]thiourea is sourced from PubChem (CID 177278528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).