(2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol

C91H172O10SSi8 — CID 23726451

IUPAC(2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol
SMILESC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCC[C@H](CCC[C@H](/C=C/C[C@H](/C=C/C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](O)CSc1ccccc1
InChIInChI=1S/C91H172O10SSi8/c1-73(84(94-72-93-67-68-103(23,24)25)81(92)71-102-78-60-43-39-44-61-78)69-83(101-109(36,37)90(17,18)19)82(100-108(34,35)89(14,15)16)66-49-38-42-53-74(96-104(26,27)85(2,3)4)54-50-55-75(97-105(28,29)86(5,6)7)56-51-57-76(98-106(30,31)87(8,9)10)58-52-59-77(99-107(32,33)88(11,12)13)70-95-110(91(20,21)22,79-62-45-40-46-63-79)80-64-47-41-48-65-80/h39-41,43-48,51-52,56,58,60-65,73-77,81-84,92H,38,42,49-50,53-55,57,59,66-72H2,1-37H3/b56-51+,58-52+/t73-,74+,75+,76+,77-,81-,82-,83-,84+/m0/s1
InChIKeyVUDGLJUTERXTNO-OLWIWJHMSA-N
MW1683.12 g/mol
LogP26.80
Rot. Bonds47

About (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol

(2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol (PubChem CID 23726451) has the molecular formula C91H172O10SSi8 and a molecular weight of 1683.12 g/mol. Its IUPAC name is (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol
PubChem CID23726451
Molecular FormulaC91H172O10SSi8
Molecular Weight1683.12 g/mol
Exact Mass1681.08
IUPAC Name(2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol
SMILESC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCC[C@H](CCC[C@H](/C=C/C[C@H](/C=C/C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](O)CSc1ccccc1
InChIInChI=1S/C91H172O10SSi8/c1-73(84(94-72-93-67-68-103(23,24)25)81(92)71-102-78-60-43-39-44-61-78)69-83(101-109(36,37)90(17,18)19)82(100-108(34,35)89(14,15)16)66-49-38-42-53-74(96-104(26,27)85(2,3)4)54-50-55-75(97-105(28,29)86(5,6)7)56-51-57-76(98-106(30,31)87(8,9)10)58-52-59-77(99-107(32,33)88(11,12)13)70-95-110(91(20,21)22,79-62-45-40-46-63-79)80-64-47-41-48-65-80/h39-41,43-48,51-52,56,58,60-65,73-77,81-84,92H,38,42,49-50,53-55,57,59,66-72H2,1-37H3/b56-51+,58-52+/t73-,74+,75+,76+,77-,81-,82-,83-,84+/m0/s1
InChIKeyVUDGLJUTERXTNO-OLWIWJHMSA-N
XLogP26.80
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001683.12
LogP ≤ 526.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol 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
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
(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol
CID 134982162
2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol
CID 134982163
(3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol
CID 10439732
tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane
CID 10460547
[(4R,6S,7S,11R,14R,15R)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol
CID 10580745
[(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol
CID 10628687
(3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol
CID 10920149
2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol
CID 11061945
(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol
CID 11104871

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol?
The IUPAC name of (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol (CID 23726451) is (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol.
What is the SMILES notation for (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol?
The canonical SMILES for (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol is C[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCC[C@H](CCC[C@H](/C=C/C[C@H](/C=C/C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](O)CSc1ccccc1.
What is the InChIKey of (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol?
The InChIKey is VUDGLJUTERXTNO-OLWIWJHMSA-N. The full InChI is InChI=1S/C91H172O10SSi8/c1-73(84(94-72-93-67-68-103(23,24)25)81(92)71-102-78-60-43-39-44-61-78)69-83(101-109(36,37)90(17,18)19)82(100-108(34,35)89(14,15)16)66-49-38-42-53-74(96-104(26,27)85(2,3)4)54-50-55-75(97-105(28,29)86(5,6)7)56-51-57-76(98-106(30,31)87(8,9)10)58-52-59-77(99-107(32,33)88(11,12)13)70-95-110(91(20,21)22,79-62-45-40-46-63-79)80-64-47-41-48-65-80/h39-41,43-48,51-52,56,58,60-65,73-77,81-84,92H,38,42,49-50,53-55,57,59,66-72H2,1-37H3/b56-51+,58-52+/t73-,74+,75+,76+,77-,81-,82-,83-,84+/m0/s1.
What are the key properties of (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol?
(2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol has a molecular weight of 1683.12 g/mol, XLogP of 26.80, 47 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol is sourced from PubChem (CID 23726451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).