tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate

C40H59NO9Si — CID 91498067

About tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate

tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate (PubChem CID 91498067) has the molecular formula C40H59NO9Si and a molecular weight of 726.00 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate
• PubChem CID: 91498067
• Molecular Formula: C40H59NO9Si
• Molecular Weight: 726.00 g/mol
• Exact Mass: 725.40
• IUPAC Name: tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C)(C)C)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)C(=O)O[C@@H](C)[C@H](C)C=C[C@@H](OCc1ccc(OC)cc1)[C@@H](O)[C@@H](O)CC=C2
• InChI: InChI=1S/C40H59NO9Si/c1-13-41(38(45)49-39(4,5)6)30-23-29-15-14-16-32(42)36(43)33(47-25-28-18-20-31(46-10)21-19-28)22-17-26(2)27(3)48-37(44)35(29)34(24-30)50-51(11,12)40(7,8)9/h14-15,17-24,26-27,32-33,36,42-43H,13,16,25H2,1-12H3/t26-,27+,32+,33-,36+/m1/s1
• InChIKey: CYWCHDKOQCNEGK-WFIDEHHWSA-N
• XLogP: 8.30
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.00
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate (CID 91498067) is tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)C(=O)O[C@@H](C)[C@H](C)C=C[C@@H](OCc1ccc(OC)cc1)[C@@H](O)[C@@H](O)CC=C2.

What is the InChIKey of tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate?

The InChIKey is CYWCHDKOQCNEGK-WFIDEHHWSA-N. The full InChI is InChI=1S/C40H59NO9Si/c1-13-41(38(45)49-39(4,5)6)30-23-29-15-14-16-32(42)36(43)33(47-25-28-18-20-31(46-10)21-19-28)22-17-26(2)27(3)48-37(44)35(29)34(24-30)50-51(11,12)40(7,8)9/h14-15,17-24,26-27,32-33,36,42-43H,13,16,25H2,1-12H3/t26-,27+,32+,33-,36+/m1/s1.

What are the key properties of tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate?

tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate has a molecular weight of 726.00 g/mol, XLogP of 8.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate is sourced from PubChem (CID 91498067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).