(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione

C60H106O11Si3 — CID 158497965

IUPAC(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
SMILESC=C1C[C@@H]2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[C@H](CC(=O)CC5[C@H](CC6O[C@@H](CCC1O2)C[C@@H](C)C6=C)O[C@H](CC(C)CC)[C@@H]5OC)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C60H106O11Si3/c1-22-37(2)31-52-53(63-15)46-35-42(62)34-45-27-30-48-54(66-45)56(70-73(18,19)59(9,10)11)57(71-74(20,21)60(12,13)14)55(68-48)49(69-72(16,17)58(6,7)8)28-24-41(61)23-25-43-33-39(4)47(64-43)29-26-44-32-38(3)40(5)50(65-44)36-51(46)67-52/h24,28,37-38,43-57H,4-5,22-23,25-27,29-36H2,1-3,6-21H3/b28-24+/t37?,38-,43+,44+,45-,46?,47?,48+,49+,50?,51+,52-,53-,54+,55+,56+,57-/m1/s1
InChIKeyYKXDFDOKTBYHKL-YORUKLLTSA-N
MW1087.75 g/mol
LogP13.81
Rot. Bonds10

About (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione

(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione (PubChem CID 158497965) has the molecular formula C60H106O11Si3 and a molecular weight of 1087.75 g/mol. Its IUPAC name is (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione.

Molecular Properties

Compound Name(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
PubChem CID158497965
Molecular FormulaC60H106O11Si3
Molecular Weight1087.75 g/mol
Exact Mass1086.70
IUPAC Name(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
SMILESC=C1C[C@@H]2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[C@H](CC(=O)CC5[C@H](CC6O[C@@H](CCC1O2)C[C@@H](C)C6=C)O[C@H](CC(C)CC)[C@@H]5OC)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C60H106O11Si3/c1-22-37(2)31-52-53(63-15)46-35-42(62)34-45-27-30-48-54(66-45)56(70-73(18,19)59(9,10)11)57(71-74(20,21)60(12,13)14)55(68-48)49(69-72(16,17)58(6,7)8)28-24-41(61)23-25-43-33-39(4)47(64-43)29-26-44-32-38(3)40(5)50(65-44)36-51(46)67-52/h24,28,37-38,43-57H,4-5,22-23,25-27,29-36H2,1-3,6-21H3/b28-24+/t37?,38-,43+,44+,45-,46?,47?,48+,49+,50?,51+,52-,53-,54+,55+,56+,57-/m1/s1
InChIKeyYKXDFDOKTBYHKL-YORUKLLTSA-N
XLogP13.81
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.75
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione with MolForge

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Related Compounds

(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 158379173
(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 58077692
(3S,6R,7S,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 91869951
(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
CID 58077733
(1R,3S,5R,6R,7S,11R,14S,15S,16S,17R,18S,19S,20E,22R,25S,28S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
CID 171370931
(3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione
CID 91124616
(1R,2S,3S,4R,5S,11S,14S,19R,23S,25R,26R,27R,34S)-5-[tert-butyl(dimethyl)silyl]oxy-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-19,26-dimethyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione
CID 58077660
(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one
CID 89282780
2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde
CID 130341315
tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate
CID 155032718
tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 130177293
[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
CID 157169281

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione?
The IUPAC name of (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione (CID 158497965) is (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione.
What is the SMILES notation for (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione?
The canonical SMILES for (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione is C=C1C[C@@H]2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[C@H](CC(=O)CC5[C@H](CC6O[C@@H](CCC1O2)C[C@@H](C)C6=C)O[C@H](CC(C)CC)[C@@H]5OC)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione?
The InChIKey is YKXDFDOKTBYHKL-YORUKLLTSA-N. The full InChI is InChI=1S/C60H106O11Si3/c1-22-37(2)31-52-53(63-15)46-35-42(62)34-45-27-30-48-54(66-45)56(70-73(18,19)59(9,10)11)57(71-74(20,21)60(12,13)14)55(68-48)49(69-72(16,17)58(6,7)8)28-24-41(61)23-25-43-33-39(4)47(64-43)29-26-44-32-38(3)40(5)50(65-44)36-51(46)67-52/h24,28,37-38,43-57H,4-5,22-23,25-27,29-36H2,1-3,6-21H3/b28-24+/t37?,38-,43+,44+,45-,46?,47?,48+,49+,50?,51+,52-,53-,54+,55+,56+,57-/m1/s1.
What are the key properties of (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione?
(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione has a molecular weight of 1087.75 g/mol, XLogP of 13.81, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione is sourced from PubChem (CID 158497965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).