[(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate

C71H111BrO16SSi3 — CID 131749882

IUPAC[(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate
SMILESC=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC(=O)C([C@@H]5[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]5C[C@H]5O[C@@H](CCCO[Si](CC)(CC)CC)C[C@@H](C)C5=C)S(=O)(=O)c5ccccc5)CC[C@@H]1O[C@H]4[C@H]3O2)OC(=O)c1ccccc1
InChIInChI=1S/C71H111BrO16SSi3/c1-18-92(19-2,20-3)78-37-27-30-49-38-45(4)47(6)56(80-49)42-57-60(61(77-13)58(83-57)41-52(88-91(16,17)70(10,11)12)44-79-90(14,15)69(7,8)9)67(89(75,76)53-31-25-22-26-32-53)54(73)40-50-33-34-55-62(81-50)66-65-64(84-55)63-59(85-65)43-71(86-63,87-66)36-35-51(39-46(5)72)82-68(74)48-28-23-21-24-29-48/h21-26,28-29,31-32,45,49-52,55-67H,5-6,18-20,27,30,33-44H2,1-4,7-17H3/t45-,49+,50-,51-,52+,55+,56-,57+,58-,59-,60+,61+,62+,63+,64+,65-,66+,67?,71+/m1/s1
InChIKeyUBTKVHOJPUUJJD-ZBOCIQFYSA-N
MW1416.88 g/mol
LogP14.80
Rot. Bonds31

About [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate

[(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate (PubChem CID 131749882) has the molecular formula C71H111BrO16SSi3 and a molecular weight of 1416.88 g/mol. Its IUPAC name is [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate
PubChem CID131749882
Molecular FormulaC71H111BrO16SSi3
Molecular Weight1416.88 g/mol
Exact Mass1414.61
IUPAC Name[(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate
SMILESC=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC(=O)C([C@@H]5[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]5C[C@H]5O[C@@H](CCCO[Si](CC)(CC)CC)C[C@@H](C)C5=C)S(=O)(=O)c5ccccc5)CC[C@@H]1O[C@H]4[C@H]3O2)OC(=O)c1ccccc1
InChIInChI=1S/C71H111BrO16SSi3/c1-18-92(19-2,20-3)78-37-27-30-49-38-45(4)47(6)56(80-49)42-57-60(61(77-13)58(83-57)41-52(88-91(16,17)70(10,11)12)44-79-90(14,15)69(7,8)9)67(89(75,76)53-31-25-22-26-32-53)54(73)40-50-33-34-55-62(81-50)66-65-64(84-55)63-59(85-65)43-71(86-63,87-66)36-35-51(39-46(5)72)82-68(74)48-28-23-21-24-29-48/h21-26,28-29,31-32,45,49-52,55-67H,5-6,18-20,27,30,33-44H2,1-4,7-17H3/t45-,49+,50-,51-,52+,55+,56-,57+,58-,59-,60+,61+,62+,63+,64+,65-,66+,67?,71+/m1/s1
InChIKeyUBTKVHOJPUUJJD-ZBOCIQFYSA-N
XLogP14.80
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.88
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate?
The IUPAC name of [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate (CID 131749882) is [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate.
What is the SMILES notation for [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate?
The canonical SMILES for [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate is C=C(Br)C[C@@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC(=O)C([C@@H]5[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]5C[C@H]5O[C@@H](CCCO[Si](CC)(CC)CC)C[C@@H](C)C5=C)S(=O)(=O)c5ccccc5)CC[C@@H]1O[C@H]4[C@H]3O2)OC(=O)c1ccccc1.
What is the InChIKey of [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate?
The InChIKey is UBTKVHOJPUUJJD-ZBOCIQFYSA-N. The full InChI is InChI=1S/C71H111BrO16SSi3/c1-18-92(19-2,20-3)78-37-27-30-49-38-45(4)47(6)56(80-49)42-57-60(61(77-13)58(83-57)41-52(88-91(16,17)70(10,11)12)44-79-90(14,15)69(7,8)9)67(89(75,76)53-31-25-22-26-32-53)54(73)40-50-33-34-55-62(81-50)66-65-64(84-55)63-59(85-65)43-71(86-63,87-66)36-35-51(39-46(5)72)82-68(74)48-28-23-21-24-29-48/h21-26,28-29,31-32,45,49-52,55-67H,5-6,18-20,27,30,33-44H2,1-4,7-17H3/t45-,49+,50-,51-,52+,55+,56-,57+,58-,59-,60+,61+,62+,63+,64+,65-,66+,67?,71+/m1/s1.
What are the key properties of [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate?
[(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate has a molecular weight of 1416.88 g/mol, XLogP of 14.80, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-4-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate is sourced from PubChem (CID 131749882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).