(2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione

C61H111NO14Si3 — CID 11240263

IUPAC(2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione
SMILESCC[C@H](/C=C(/C)[C@H](C[C@H](C[C@H](OCOC)C(C)(C)/C(O)=C/C(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](CC)(CC)CC)OC)O[Si](C)(C)C(C)(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C61H111NO14Si3/c1-23-47(39-74-79(43(5)6,44(7)8)45(9)10)32-46(11)53(76-77(21,22)60(12,13)14)36-51(69-19)38-56(72-41-67-17)61(15,16)55(64)35-50(63)34-52(75-78(24-2,25-3)26-4)37-54(70-20)57(73-42-68-18)58(65)62-49(40-71-59(62)66)33-48-30-28-27-29-31-48/h27-32,35,43-45,47,49,51-54,56-57,64H,23-26,33-34,36-42H2,1-22H3/b46-32-,55-35-/t47-,49+,51-,52-,53+,54-,56+,57+/m1/s1
InChIKeyLGQQJEPVVZHJPD-QZLGYPMVSA-N
MW1166.81 g/mol
LogP14.13
Rot. Bonds39

About (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione

(2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione (PubChem CID 11240263) has the molecular formula C61H111NO14Si3 and a molecular weight of 1166.81 g/mol. Its IUPAC name is (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione.

Molecular Properties

Compound Name(2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione
PubChem CID11240263
Molecular FormulaC61H111NO14Si3
Molecular Weight1166.81 g/mol
Exact Mass1165.73
IUPAC Name(2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione
SMILESCC[C@H](/C=C(/C)[C@H](C[C@H](C[C@H](OCOC)C(C)(C)/C(O)=C/C(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](CC)(CC)CC)OC)O[Si](C)(C)C(C)(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C61H111NO14Si3/c1-23-47(39-74-79(43(5)6,44(7)8)45(9)10)32-46(11)53(76-77(21,22)60(12,13)14)36-51(69-19)38-56(72-41-67-17)61(15,16)55(64)35-50(63)34-52(75-78(24-2,25-3)26-4)37-54(70-20)57(73-42-68-18)58(65)62-49(40-71-59(62)66)33-48-30-28-27-29-31-48/h27-32,35,43-45,47,49,51-54,56-57,64H,23-26,33-34,36-42H2,1-22H3/b46-32-,55-35-/t47-,49+,51-,52-,53+,54-,56+,57+/m1/s1
InChIKeyLGQQJEPVVZHJPD-QZLGYPMVSA-N
XLogP14.13
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.81
LogP ≤ 514.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione?
The IUPAC name of (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione (CID 11240263) is (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione.
What is the SMILES notation for (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione?
The canonical SMILES for (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione is CC[C@H](/C=C(/C)[C@H](C[C@H](C[C@H](OCOC)C(C)(C)/C(O)=C/C(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](CC)(CC)CC)OC)O[Si](C)(C)C(C)(C)C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione?
The InChIKey is LGQQJEPVVZHJPD-QZLGYPMVSA-N. The full InChI is InChI=1S/C61H111NO14Si3/c1-23-47(39-74-79(43(5)6,44(7)8)45(9)10)32-46(11)53(76-77(21,22)60(12,13)14)36-51(69-19)38-56(72-41-67-17)61(15,16)55(64)35-50(63)34-52(75-78(24-2,25-3)26-4)37-54(70-20)57(73-42-68-18)58(65)62-49(40-71-59(62)66)33-48-30-28-27-29-31-48/h27-32,35,43-45,47,49,51-54,56-57,64H,23-26,33-34,36-42H2,1-22H3/b46-32-,55-35-/t47-,49+,51-,52-,53+,54-,56+,57+/m1/s1.
What are the key properties of (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione?
(2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione has a molecular weight of 1166.81 g/mol, XLogP of 14.13, 39 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,8Z,11S,13S,15S,16Z,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-15-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,13-dimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethyl-5-triethylsilyloxy-18-[tri(propan-2-yl)silyloxymethyl]icosa-8,16-diene-1,7-dione is sourced from PubChem (CID 11240263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).