[(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol

C40H54O10S2Si — CID 10652861

IUPAC[(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1O[C@]2(CCC[C@H](CS(=O)(=O)c3ccccc3)O2)[C@@]2(CCC[C@H](CS(=O)(=O)c3ccccc3)O2)O[C@@H]1CO
InChIInChI=1S/C40H54O10S2Si/c1-38(2,3)53(4,5)50-36(30-17-9-6-10-18-30)37-35(27-41)48-39(25-15-19-31(46-39)28-51(42,43)33-21-11-7-12-22-33)40(49-37)26-16-20-32(47-40)29-52(44,45)34-23-13-8-14-24-34/h6-14,17-18,21-24,31-32,35-37,41H,15-16,19-20,25-29H2,1-5H3/t31-,32-,35-,36+,37-,39-,40-/m1/s1
InChIKeyWMCUEKDVEZNNLX-NZXBNFBQSA-N
MW787.08 g/mol
LogP7.00
Rot. Bonds11

About [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol

[(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol (PubChem CID 10652861) has the molecular formula C40H54O10S2Si and a molecular weight of 787.08 g/mol. Its IUPAC name is [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol.

Molecular Properties

Compound Name[(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol
PubChem CID10652861
Molecular FormulaC40H54O10S2Si
Molecular Weight787.08 g/mol
Exact Mass786.29
IUPAC Name[(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1O[C@]2(CCC[C@H](CS(=O)(=O)c3ccccc3)O2)[C@@]2(CCC[C@H](CS(=O)(=O)c3ccccc3)O2)O[C@@H]1CO
InChIInChI=1S/C40H54O10S2Si/c1-38(2,3)53(4,5)50-36(30-17-9-6-10-18-30)37-35(27-41)48-39(25-15-19-31(46-39)28-51(42,43)33-21-11-7-12-22-33)40(49-37)26-16-20-32(47-40)29-52(44,45)34-23-13-8-14-24-34/h6-14,17-18,21-24,31-32,35-37,41H,15-16,19-20,25-29H2,1-5H3/t31-,32-,35-,36+,37-,39-,40-/m1/s1
InChIKeyWMCUEKDVEZNNLX-NZXBNFBQSA-N
XLogP7.00
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.08
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol with MolForge

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Related Compounds

(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-ol
CID 11309057
[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-yl]oxy-triethylsilane
CID 11446056
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
t-Butyldimethylsilyl 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273869
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-tert-butyl-diphenylsilane
CID 101726142
[(2S,3S,5R,6R)-3-[(1S,3R,8R,9R,10S,14S)-6,6-ditert-butyl-12,12-dimethyl-9-tri(propan-2-yl)silyloxy-2,5,7,11,13-pentaoxa-6-silatricyclo[8.4.0.03,8]tetradecan-14-yl]-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 102215803
[(2R,3S,4S,5R,6R)-2-(benzenesulfonyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-ethenyl-dimethylsilane
CID 134882903
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
CID 134886783
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol?
The IUPAC name of [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol (CID 10652861) is [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol.
What is the SMILES notation for [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol?
The canonical SMILES for [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol is CC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1O[C@]2(CCC[C@H](CS(=O)(=O)c3ccccc3)O2)[C@@]2(CCC[C@H](CS(=O)(=O)c3ccccc3)O2)O[C@@H]1CO.
What is the InChIKey of [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol?
The InChIKey is WMCUEKDVEZNNLX-NZXBNFBQSA-N. The full InChI is InChI=1S/C40H54O10S2Si/c1-38(2,3)53(4,5)50-36(30-17-9-6-10-18-30)37-35(27-41)48-39(25-15-19-31(46-39)28-51(42,43)33-21-11-7-12-22-33)40(49-37)26-16-20-32(47-40)29-52(44,45)34-23-13-8-14-24-34/h6-14,17-18,21-24,31-32,35-37,41H,15-16,19-20,25-29H2,1-5H3/t31-,32-,35-,36+,37-,39-,40-/m1/s1.
What are the key properties of [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol?
[(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol has a molecular weight of 787.08 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7S,11R,14R,15R)-4,11-bis(benzenesulfonylmethyl)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol is sourced from PubChem (CID 10652861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).