tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate

C38H57NO11Si — CID 89200861

IUPACtert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate
SMILESC[C@H]1C/C=C\C(=O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(OCC3COC(C)(C)O3)C(=O)OC(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1
InChIInChI=1S/C38H57NO11Si/c1-24-16-14-18-28(40)32-29(47-38(10,11)48-32)19-15-17-25-20-26(21-30(31(25)33(41)45-24)50-51(12,13)36(5,6)7)39(34(42)49-35(2,3)4)44-23-27-22-43-37(8,9)46-27/h14-15,17-18,20-21,24,27,29,32H,16,19,22-23H2,1-13H3/b17-15+,18-14-/t24-,27?,29-,32+/m0/s1
InChIKeyVTBZWUKOBAVLGY-GZGJVOHQSA-N
MW731.96 g/mol
LogP7.89
Rot. Bonds6

About tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate

tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate (PubChem CID 89200861) has the molecular formula C38H57NO11Si and a molecular weight of 731.96 g/mol. Its IUPAC name is tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate
PubChem CID89200861
Molecular FormulaC38H57NO11Si
Molecular Weight731.96 g/mol
Exact Mass731.37
IUPAC Nametert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate
SMILESC[C@H]1C/C=C\C(=O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(OCC3COC(C)(C)O3)C(=O)OC(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1
InChIInChI=1S/C38H57NO11Si/c1-24-16-14-18-28(40)32-29(47-38(10,11)48-32)19-15-17-25-20-26(21-30(31(25)33(41)45-24)50-51(12,13)36(5,6)7)39(34(42)49-35(2,3)4)44-23-27-22-43-37(8,9)46-27/h14-15,17-18,20-21,24,27,29,32H,16,19,22-23H2,1-13H3/b17-15+,18-14-/t24-,27?,29-,32+/m0/s1
InChIKeyVTBZWUKOBAVLGY-GZGJVOHQSA-N
XLogP7.89
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.96
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate?
The IUPAC name of tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate (CID 89200861) is tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate?
The canonical SMILES for tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate is C[C@H]1C/C=C\C(=O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(OCC3COC(C)(C)O3)C(=O)OC(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1.
What is the InChIKey of tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate?
The InChIKey is VTBZWUKOBAVLGY-GZGJVOHQSA-N. The full InChI is InChI=1S/C38H57NO11Si/c1-24-16-14-18-28(40)32-29(47-38(10,11)48-32)19-15-17-25-20-26(21-30(31(25)33(41)45-24)50-51(12,13)36(5,6)7)39(34(42)49-35(2,3)4)44-23-27-22-43-37(8,9)46-27/h14-15,17-18,20-21,24,27,29,32H,16,19,22-23H2,1-13H3/b17-15+,18-14-/t24-,27?,29-,32+/m0/s1.
What are the key properties of tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate?
tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate has a molecular weight of 731.96 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate is sourced from PubChem (CID 89200861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).