tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate

C52H67NO7Si — CID 25022983

About tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate (PubChem CID 25022983) has the molecular formula C52H67NO7Si and a molecular weight of 846.19 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate
• PubChem CID: 25022983
• Molecular Formula: C52H67NO7Si
• Molecular Weight: 846.19 g/mol
• Exact Mass: 845.47
• IUPAC Name: tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate
• SMILES: C=C1C/C=C/C(=O)O[C@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)C/C(C)=C/[C@@H]2CC(=C)C[C@H](C/C=C/C(OCc3ccccc3)C1)O2
• InChI: InChI=1S/C52H67NO7Si/c1-38-21-19-30-49(54)59-48(35-40(3)34-44-33-39(2)32-43(58-44)25-20-24-42(31-38)56-36-41-22-13-10-14-23-41)47(53-50(55)60-51(4,5)6)37-57-61(52(7,8)9,45-26-15-11-16-27-45)46-28-17-12-18-29-46/h10-20,22-24,26-30,34,42-44,47-48H,1-2,21,25,31-33,35-37H2,3-9H3,(H,53,55)/b24-20+,30-19+,40-34+/t42?,43-,44-,47-,48-/m0/s1
• InChIKey: DDNFCUKLAPMJIT-CVFVOTDMSA-N
• XLogP: 10.25
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.19
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate (CID 25022983) is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate is C=C1C/C=C/C(=O)O[C@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)C/C(C)=C/[C@@H]2CC(=C)C[C@H](C/C=C/C(OCc3ccccc3)C1)O2.

What is the InChIKey of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate?

The InChIKey is DDNFCUKLAPMJIT-CVFVOTDMSA-N. The full InChI is InChI=1S/C52H67NO7Si/c1-38-21-19-30-49(54)59-48(35-40(3)34-44-33-39(2)32-43(58-44)25-20-24-42(31-38)56-36-41-22-13-10-14-23-41)47(53-50(55)60-51(4,5)6)37-57-61(52(7,8)9,45-26-15-11-16-27-45)46-28-17-12-18-29-46/h10-20,22-24,26-30,34,42-44,47-48H,1-2,21,25,31-33,35-37H2,3-9H3,(H,53,55)/b24-20+,30-19+,40-34+/t42?,43-,44-,47-,48-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate?

tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate has a molecular weight of 846.19 g/mol, XLogP of 10.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate is sourced from PubChem (CID 25022983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).