(Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione

C64H109NO15Si3 — CID 42624898

IUPAC(Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione
SMILESCC[C@H](/C=C(/C)[C@H](CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C)OC)OCc1ccc(OC)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C64H109NO15Si3/c1-24-45(41-78-81(18,19)61(3,4)5)34-44(2)52(75-40-47-30-32-50(72-15)33-31-47)36-49(66)37-55(67)64(12,13)58(68)56(80-83(22,23)63(9,10)11)53(73-16)38-51(79-82(20,21)62(6,7)8)39-54(74-17)57(77-43-71-14)59(69)65-48(42-76-60(65)70)35-46-28-26-25-27-29-46/h25-34,45,48,51-57,67H,24,35-43H2,1-23H3/b44-34-/t45-,48+,51-,52+,53-,54-,55+,56-,57+/m1/s1
InChIKeyIWEKJSLAQJDPOZ-FCSUBNJASA-N
MW1216.83 g/mol
LogP13.05
Rot. Bonds35

About (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione

(Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione (PubChem CID 42624898) has the molecular formula C64H109NO15Si3 and a molecular weight of 1216.83 g/mol. Its IUPAC name is (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione.

Molecular Properties

Compound Name(Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione
PubChem CID42624898
Molecular FormulaC64H109NO15Si3
Molecular Weight1216.83 g/mol
Exact Mass1215.71
IUPAC Name(Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione
SMILESCC[C@H](/C=C(/C)[C@H](CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C)OC)OCc1ccc(OC)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C64H109NO15Si3/c1-24-45(41-78-81(18,19)61(3,4)5)34-44(2)52(75-40-47-30-32-50(72-15)33-31-47)36-49(66)37-55(67)64(12,13)58(68)56(80-83(22,23)63(9,10)11)53(73-16)38-51(79-82(20,21)62(6,7)8)39-54(74-17)57(77-43-71-14)59(69)65-48(42-76-60(65)70)35-46-28-26-25-27-29-46/h25-34,45,48,51-57,67H,24,35-43H2,1-23H3/b44-34-/t45-,48+,51-,52+,53-,54-,55+,56-,57+/m1/s1
InChIKeyIWEKJSLAQJDPOZ-FCSUBNJASA-N
XLogP13.05
TPSA184.05 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.83
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione with MolForge

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Related Compounds

(2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione
CID 102481255
(4R)-4-benzyl-3-[(2R,3S,4R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-triethylsilyloxypentanoyl]-1,3-oxazolidin-2-one
CID 132553527
(E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione
CID 11296643
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 156665880
(4R)-4-benzyl-3-[(2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-2-phenylmethoxyoct-7-enoyl]-1,3-oxazolidin-2-one
CID 11365094
(4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one
CID 86594393
(4R)-4-benzyl-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexanoyl]-1,3-oxazolidin-2-one
CID 72723548
(4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one
CID 11029023
(4R)-4-benzyl-3-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 68970239
(2R,3R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanal
CID 101354502
(4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one
CID 54577487
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione?
The IUPAC name of (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione (CID 42624898) is (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione.
What is the SMILES notation for (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione?
The canonical SMILES for (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione is CC[C@H](/C=C(/C)[C@H](CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C)OC)OCc1ccc(OC)cc1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione?
The InChIKey is IWEKJSLAQJDPOZ-FCSUBNJASA-N. The full InChI is InChI=1S/C64H109NO15Si3/c1-24-45(41-78-81(18,19)61(3,4)5)34-44(2)52(75-40-47-30-32-50(72-15)33-31-47)36-49(66)37-55(67)64(12,13)58(68)56(80-83(22,23)63(9,10)11)53(73-16)38-51(79-82(20,21)62(6,7)8)39-54(74-17)57(77-43-71-14)59(69)65-48(42-76-60(65)70)35-46-28-26-25-27-29-46/h25-34,45,48,51-57,67H,24,35-43H2,1-23H3/b44-34-/t45-,48+,51-,52+,53-,54-,55+,56-,57+/m1/s1.
What are the key properties of (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione?
(Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione has a molecular weight of 1216.83 g/mol, XLogP of 13.05, 35 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione is sourced from PubChem (CID 42624898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).