[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate

C56H78O14S — CID 11182281

IUPAC[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
SMILESCCS[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)CC[C@H]5O[C@@]4(C)C[C@@]3(C)O[C@H]1C[C@H]1O[C@H]3C[C@H]4O[C@@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)O[C@]3(C)C[C@@H]1O2
InChIInChI=1S/C56H78O14S/c1-8-71-56-24-23-46-53(5,34-54(6)47(66-46)27-42-41(67-54)22-21-40(62-36(3)58)45(64-42)33-60-35(2)57)69-51(56)28-43-44(68-56)30-52(4)48(65-43)29-50-55(7,70-52)49(61-32-38-18-13-10-14-19-38)26-39(63-50)20-15-25-59-31-37-16-11-9-12-17-37/h9-14,16-19,39-51H,8,15,20-34H2,1-7H3/t39-,40-,41+,42-,43+,44-,45+,46-,47+,48-,49-,50+,51-,52+,53+,54-,55-,56-/m0/s1
InChIKeyAJDOMHDQERXBSX-KDLVIXGFSA-N
MW1007.29 g/mol
LogP8.74
Rot. Bonds14

About [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate

[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate (PubChem CID 11182281) has the molecular formula C56H78O14S and a molecular weight of 1007.29 g/mol. Its IUPAC name is [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
PubChem CID11182281
Molecular FormulaC56H78O14S
Molecular Weight1007.29 g/mol
Exact Mass1006.51
IUPAC Name[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
SMILESCCS[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)CC[C@H]5O[C@@]4(C)C[C@@]3(C)O[C@H]1C[C@H]1O[C@H]3C[C@H]4O[C@@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)O[C@]3(C)C[C@@H]1O2
InChIInChI=1S/C56H78O14S/c1-8-71-56-24-23-46-53(5,34-54(6)47(66-46)27-42-41(67-54)22-21-40(62-36(3)58)45(64-42)33-60-35(2)57)69-51(56)28-43-44(68-56)30-52(4)48(65-43)29-50-55(7,70-52)49(61-32-38-18-13-10-14-19-38)26-39(63-50)20-15-25-59-31-37-16-11-9-12-17-37/h9-14,16-19,39-51H,8,15,20-34H2,1-7H3/t39-,40-,41+,42-,43+,44-,45+,46-,47+,48-,49-,50+,51-,52+,53+,54-,55-,56-/m0/s1
InChIKeyAJDOMHDQERXBSX-KDLVIXGFSA-N
XLogP8.74
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.29
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate with MolForge

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Related Compounds

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CID 44562850
(1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol
CID 71454797
[(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
CID 11180916
[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
CID 11182209
[(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
CID 11193041
[(1R,3S,5R,7S,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethylsulfanyl-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane
CID 11378402
(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene
CID 11650699
(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane
CID 11787656
[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 15705429
ethyl 3,4-di-O-acetyl-2-O-benzyl-1-thio-6-O-trityl-beta-D-glucopyranoside
CID 45926599
[(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfonyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
CID 101091797
[(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate
CID 134833909

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate?
The IUPAC name of [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate (CID 11182281) is [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate?
The canonical SMILES for [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate is CCS[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)CC[C@H]5O[C@@]4(C)C[C@@]3(C)O[C@H]1C[C@H]1O[C@H]3C[C@H]4O[C@@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)O[C@]3(C)C[C@@H]1O2.
What is the InChIKey of [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate?
The InChIKey is AJDOMHDQERXBSX-KDLVIXGFSA-N. The full InChI is InChI=1S/C56H78O14S/c1-8-71-56-24-23-46-53(5,34-54(6)47(66-46)27-42-41(67-54)22-21-40(62-36(3)58)45(64-42)33-60-35(2)57)69-51(56)28-43-44(68-56)30-52(4)48(65-43)29-50-55(7,70-52)49(61-32-38-18-13-10-14-19-38)26-39(63-50)20-15-25-59-31-37-16-11-9-12-17-37/h9-14,16-19,39-51H,8,15,20-34H2,1-7H3/t39-,40-,41+,42-,43+,44-,45+,46-,47+,48-,49-,50+,51-,52+,53+,54-,55-,56-/m0/s1.
What are the key properties of [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate?
[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate has a molecular weight of 1007.29 g/mol, XLogP of 8.74, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20S,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-20-ethylsulfanyl-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate is sourced from PubChem (CID 11182281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).