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

C63H91BINO9Si — CID 24824290

IUPACtert-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
SMILESCO[C@@H](C/C=C(C)\C=C\C(C)=C/C=C/C(=O)O[C@@H]([C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)[C@H](C)/C=C/C(C)=C/C=C/B1OC(C)(C)C(C)(C)O1)C[C@@H](/C=C/I)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C63H91BINO9Si/c1-45(35-36-47(3)38-40-51(69-19)44-52(41-43-65)73-76(60(10,11)12,53-30-22-20-23-31-53)54-32-24-21-25-33-54)28-26-34-55(67)70-56(49(5)57-50(6)66(63(17,18)71-57)58(68)72-59(7,8)9)48(4)39-37-46(2)29-27-42-64-74-61(13,14)62(15,16)75-64/h20-39,41-43,48-52,56-57H,40,44H2,1-19H3/b34-26+,36-35+,39-37+,42-27+,43-41+,45-28-,46-29+,47-38-/t48-,49+,50-,51+,52-,56-,57+/m1/s1
InChIKeyFDKQUFHYXCPIJI-DUSLURDXSA-N
MW1172.22 g/mol
LogP14.32
Rot. Bonds22

About 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

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 (PubChem CID 24824290) has the molecular formula C63H91BINO9Si and a molecular weight of 1172.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID24824290
Molecular FormulaC63H91BINO9Si
Molecular Weight1172.22 g/mol
Exact Mass1171.56
IUPAC Nametert-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
SMILESCO[C@@H](C/C=C(C)\C=C\C(C)=C/C=C/C(=O)O[C@@H]([C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)[C@H](C)/C=C/C(C)=C/C=C/B1OC(C)(C)C(C)(C)O1)C[C@@H](/C=C/I)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C63H91BINO9Si/c1-45(35-36-47(3)38-40-51(69-19)44-52(41-43-65)73-76(60(10,11)12,53-30-22-20-23-31-53)54-32-24-21-25-33-54)28-26-34-55(67)70-56(49(5)57-50(6)66(63(17,18)71-57)58(68)72-59(7,8)9)48(4)39-37-46(2)29-27-42-64-74-61(13,14)62(15,16)75-64/h20-39,41-43,48-52,56-57H,40,44H2,1-19H3/b34-26+,36-35+,39-37+,42-27+,43-41+,45-28-,46-29+,47-38-/t48-,49+,50-,51+,52-,56-,57+/m1/s1
InChIKeyFDKQUFHYXCPIJI-DUSLURDXSA-N
XLogP14.32
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.22
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-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 with MolForge

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Related Compounds

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 (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,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
(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 (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
tert-butyl (4R,5S)-5-[(1S)-1-[(2R,3R,4E,6E,8E,12S,16Z,18E,20E,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 177507694
tert-butyl (4R,5S)-5-[(2R,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 177602802
tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-[(2E,4Z,6E,8Z,11S,13S,14Z)-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 177602953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H](C/C=C(C)\C=C\C(C)=C/C=C/C(=O)O[C@@H]([C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)[C@H](C)/C=C/C(C)=C/C=C/B1OC(C)(C)C(C)(C)O1)C[C@@H](/C=C/I)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is FDKQUFHYXCPIJI-DUSLURDXSA-N. The full InChI is InChI=1S/C63H91BINO9Si/c1-45(35-36-47(3)38-40-51(69-19)44-52(41-43-65)73-76(60(10,11)12,53-30-22-20-23-31-53)54-32-24-21-25-33-54)28-26-34-55(67)70-56(49(5)57-50(6)66(63(17,18)71-57)58(68)72-59(7,8)9)48(4)39-37-46(2)29-27-42-64-74-61(13,14)62(15,16)75-64/h20-39,41-43,48-52,56-57H,40,44H2,1-19H3/b34-26+,36-35+,39-37+,42-27+,43-41+,45-28-,46-29+,47-38-/t48-,49+,50-,51+,52-,56-,57+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1172.22 g/mol, XLogP of 14.32, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24824290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).