[2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate

C73H105ClO14Sn — CID 11491842

IUPAC[2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate
SMILESC=C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4CC[C@H]3O[C@@]2(C)C[C@@]1(C)OC(C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@]3(C)O[C@]2(C)C[C@@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C61H78ClO14.3C4H9.Sn/c1-7-28-65-48-34-58(3)52(33-54-61(6,76-58)53(66-37-41-21-14-10-15-22-41)30-43(68-54)25-18-29-64-36-40-19-12-9-13-20-40)70-47(48)32-56(73-55(63)35-62)75-59(4)39-60(5)51(72-50(59)8-2)31-46-45(74-60)27-26-44-49(69-46)38-67-57(71-44)42-23-16-11-17-24-42;3*1-3-4-2;/h7-17,19-24,28,43-54,56-57H,1-2,18,25-27,29-39H2,3-6H3;3*1,3-4H2,2H3;/b28-7-;;;;/t43-,44-,45+,46-,47+,48-,49+,50-,51+,52-,53-,54+,56?,57+,58+,59+,60-,61-;;;;/m0..../s1
InChIKeyFDGKGPGHZNRQGF-SROSZQTISA-N
MW1360.79 g/mol
LogP15.40
Rot. Bonds30

About [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate

[2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate (PubChem CID 11491842) has the molecular formula C73H105ClO14Sn and a molecular weight of 1360.79 g/mol. Its IUPAC name is [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate.

Molecular Properties

Compound Name[2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate
PubChem CID11491842
Molecular FormulaC73H105ClO14Sn
Molecular Weight1360.79 g/mol
Exact Mass1360.62
IUPAC Name[2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate
SMILESC=C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4CC[C@H]3O[C@@]2(C)C[C@@]1(C)OC(C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@]3(C)O[C@]2(C)C[C@@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C61H78ClO14.3C4H9.Sn/c1-7-28-65-48-34-58(3)52(33-54-61(6,76-58)53(66-37-41-21-14-10-15-22-41)30-43(68-54)25-18-29-64-36-40-19-12-9-13-20-40)70-47(48)32-56(73-55(63)35-62)75-59(4)39-60(5)51(72-50(59)8-2)31-46-45(74-60)27-26-44-49(69-46)38-67-57(71-44)42-23-16-11-17-24-42;3*1-3-4-2;/h7-17,19-24,28,43-54,56-57H,1-2,18,25-27,29-39H2,3-6H3;3*1,3-4H2,2H3;/b28-7-;;;;/t43-,44-,45+,46-,47+,48-,49+,50-,51+,52-,53-,54+,56?,57+,58+,59+,60-,61-;;;;/m0..../s1
InChIKeyFDGKGPGHZNRQGF-SROSZQTISA-N
XLogP15.40
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.79
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate?
The IUPAC name of [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate (CID 11491842) is [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate.
What is the SMILES notation for [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate?
The canonical SMILES for [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate is C=C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4CC[C@H]3O[C@@]2(C)C[C@@]1(C)OC(C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@]3(C)O[C@]2(C)C[C@@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl.
What is the InChIKey of [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate?
The InChIKey is FDGKGPGHZNRQGF-SROSZQTISA-N. The full InChI is InChI=1S/C61H78ClO14.3C4H9.Sn/c1-7-28-65-48-34-58(3)52(33-54-61(6,76-58)53(66-37-41-21-14-10-15-22-41)30-43(68-54)25-18-29-64-36-40-19-12-9-13-20-40)70-47(48)32-56(73-55(63)35-62)75-59(4)39-60(5)51(72-50(59)8-2)31-46-45(74-60)27-26-44-49(69-46)38-67-57(71-44)42-23-16-11-17-24-42;3*1-3-4-2;/h7-17,19-24,28,43-54,56-57H,1-2,18,25-27,29-39H2,3-6H3;3*1,3-4H2,2H3;/b28-7-;;;;/t43-,44-,45+,46-,47+,48-,49+,50-,51+,52-,53-,54+,56?,57+,58+,59+,60-,61-;;;;/m0..../s1.
What are the key properties of [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate?
[2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate has a molecular weight of 1360.79 g/mol, XLogP of 15.40, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,3R,5S,6R,8S,10R,12S,14S)-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]-1-[[(1S,3R,6R,8S,11R,13S,15R,16S,18R)-16-ethenyl-13,15-dimethyl-6-phenyl-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]ethyl] 2-chloroacetate is sourced from PubChem (CID 11491842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).