(18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C57H101NO12Si2 — CID 88501283

About (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 88501283) has the molecular formula C57H101NO12Si2 and a molecular weight of 1048.60 g/mol. Its IUPAC name is (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 88501283
• Molecular Formula: C57H101NO12Si2
• Molecular Weight: 1048.60 g/mol
• Exact Mass: 1047.69
• IUPAC Name: (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(O[Si](C)(C)C(C)(C)C)C3)C(C)C(O[Si](C(C)C)(C(C)C)C(C)C)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C57H101NO12Si2/c1-20-43-28-37(8)27-38(9)29-49(65-16)52-50(66-17)31-40(11)57(64,68-52)53(61)54(62)58-26-22-21-23-44(58)55(63)67-51(41(12)47(33-46(43)60)70-72(34(2)3,35(4)5)36(6)7)39(10)30-42-24-25-45(59)48(32-42)69-71(18,19)56(13,14)15/h28,30,34-36,38,40-45,47-52,59,64H,20-27,29,31-33H2,1-19H3/b37-28+,39-30?
• InChIKey: VWAWIAQEQJBKEF-ZJFHSJDLSA-N
• XLogP: 11.05
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.60
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 88501283) is (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(O[Si](C)(C)C(C)(C)C)C3)C(C)C(O[Si](C(C)C)(C(C)C)C(C)C)CC1=O)C(C)CC2OC.

What is the InChIKey of (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is VWAWIAQEQJBKEF-ZJFHSJDLSA-N. The full InChI is InChI=1S/C57H101NO12Si2/c1-20-43-28-37(8)27-38(9)29-49(65-16)52-50(66-17)31-40(11)57(64,68-52)53(61)54(62)58-26-22-21-23-44(58)55(63)67-51(41(12)47(33-46(43)60)70-72(34(2)3,35(4)5)36(6)7)39(10)30-42-24-25-45(59)48(32-42)69-71(18,19)56(13,14)15/h28,30,34-36,38,40-45,47-52,59,64H,20-27,29,31-33H2,1-19H3/b37-28+,39-30?.

What are the key properties of (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

(18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 1048.60 g/mol, XLogP of 11.05, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 88501283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).