tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C58H83NO8Si — CID 25179957

IUPACtert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)/C=C/C=C(C)\C=C\C(C)=C/C[C@@H](C[C@@H](/C=C/C=C/C=C(C)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C58H83NO8Si/c1-42(37-39-45(4)53(61)46(5)54-47(6)59(58(13,14)65-54)55(62)66-56(7,8)9)27-20-17-21-29-49(41-48(63-15)40-38-44(3)36-35-43(2)28-26-34-52(60)64-16)67-68(57(10,11)12,50-30-22-18-23-31-50)51-32-24-19-25-33-51/h17-39,45-49,53-54,61H,40-41H2,1-16H3/b20-17+,29-21+,34-26+,36-35+,39-37+,42-27+,43-28-,44-38-/t45-,46+,47-,48+,49-,53-,54+/m1/s1
InChIKeyCHOGANGJKPPTTB-ZYRQGLEOSA-N
MW950.39 g/mol
LogP11.91
Rot. Bonds21

About tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25179957) has the molecular formula C58H83NO8Si and a molecular weight of 950.39 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID25179957
Molecular FormulaC58H83NO8Si
Molecular Weight950.39 g/mol
Exact Mass949.59
IUPAC Nametert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)/C=C/C=C(C)\C=C\C(C)=C/C[C@@H](C[C@@H](/C=C/C=C/C=C(C)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C58H83NO8Si/c1-42(37-39-45(4)53(61)46(5)54-47(6)59(58(13,14)65-54)55(62)66-56(7,8)9)27-20-17-21-29-49(41-48(63-15)40-38-44(3)36-35-43(2)28-26-34-52(60)64-16)67-68(57(10,11)12,50-30-22-18-23-31-50)51-32-24-19-25-33-51/h17-39,45-49,53-54,61H,40-41H2,1-16H3/b20-17+,29-21+,34-26+,36-35+,39-37+,42-27+,43-28-,44-38-/t45-,46+,47-,48+,49-,53-,54+/m1/s1
InChIKeyCHOGANGJKPPTTB-ZYRQGLEOSA-N
XLogP11.91
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.39
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-[(2E,4Z,6E,8Z,11S,13S,14E)-13-[tert-butyl(diphenyl)silyl]oxy-15-iodo-11-methoxy-5,8-dimethylpentadeca-2,4,6,8,14-pentaenoyl]oxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 24824290
tert-butyl (4R,5S)-5-[(1S)-1-[(2R,3R,4E,6E,8E,10E,12S,14S,16Z,18E,20Z,22E)-12-[tert-butyl(diphenyl)silyl]oxy-14-methoxy-3,6,17,20-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,8,10,16,18,20,22-octaen-2-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 24824417
tert-butyl (2S)-2-[(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]piperidine-1-carboxylate
CID 25104817
ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
CID 134841687
tert-butyl (2R)-2-[(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
CID 135025801
tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-methoxy-4,7,18-trimethyl-19-oxononadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 25179553
tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-[(1E,3Z,5E)-7-methoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-hydroxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 25179958
tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 25180338
(2E,4Z,6E,8Z,11S,13S,14E,16E,18E,20E,22R,23R,24S)-13-[tert-butyl(diphenyl)silyl]oxy-23-hydroxy-11-methoxy-5,8,19,22-tetramethyl-24-[(4R,5S)-2,2,4-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]pentacosa-2,4,6,8,14,16,18,20-octaenoic acid
CID 25180541
tert-butyl (4S)-4-[(Z,1S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methylpent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101480548
tert-butyl (4R,5S)-5-[(1R)-1-[(2R,3R,4E,6E,8E,10E,12S,14S,16Z,18E,20Z,22E)-12-[tert-butyl(diphenyl)silyl]oxy-14-methoxy-3,6,17,20-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,8,10,16,18,20,22-octaen-2-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 102032511
tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
CID 102200118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 25179957) is tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)/C=C/C=C(C)\C=C\C(C)=C/C[C@@H](C[C@@H](/C=C/C=C/C=C(C)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC.
What is the InChIKey of tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CHOGANGJKPPTTB-ZYRQGLEOSA-N. The full InChI is InChI=1S/C58H83NO8Si/c1-42(37-39-45(4)53(61)46(5)54-47(6)59(58(13,14)65-54)55(62)66-56(7,8)9)27-20-17-21-29-49(41-48(63-15)40-38-44(3)36-35-43(2)28-26-34-52(60)64-16)67-68(57(10,11)12,50-30-22-18-23-31-50)51-32-24-19-25-33-51/h17-39,45-49,53-54,61H,40-41H2,1-16H3/b20-17+,29-21+,34-26+,36-35+,39-37+,42-27+,43-28-,44-38-/t45-,46+,47-,48+,49-,53-,54+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 950.39 g/mol, XLogP of 11.91, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25179957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).