(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

C70H132O13Si5 — CID 171370931

IUPAC(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
SMILESC=C1C[C@@H]2CC[C@@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[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](CC[C@@H]1O2)C[C@@H](C)C5=C)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/C70H132O13Si5/c1-45-38-51-33-36-55-46(2)39-50(75-55)32-30-48(71)31-35-57(81-86(24,25)68(10,11)12)63-65(83-88(28,29)70(16,17)18)64(82-87(26,27)69(13,14)15)62-56(79-63)37-34-52(77-62)40-49(72)41-54-59(43-58(76-51)47(45)3)78-60(61(54)73-19)42-53(80-85(22,23)67(7,8)9)44-74-84(20,21)66(4,5)6/h31,35,45,48,50-65,71H,2-3,30,32-34,36-44H2,1,4-29H3/b35-31+/t45-,48-,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64+,65-/m1/s1
InChIKeyOPIRHZLSIAZMNY-BYSYKCHMSA-N
MW1322.24 g/mol
LogP16.97
Rot. Bonds14

About (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

(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 (PubChem CID 171370931) has the molecular formula C70H132O13Si5 and a molecular weight of 1322.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171370931
Molecular FormulaC70H132O13Si5
Molecular Weight1322.24 g/mol
Exact Mass1320.85
IUPAC Name(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
SMILESC=C1C[C@@H]2CC[C@@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[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](CC[C@@H]1O2)C[C@@H](C)C5=C)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/C70H132O13Si5/c1-45-38-51-33-36-55-46(2)39-50(75-55)32-30-48(71)31-35-57(81-86(24,25)68(10,11)12)63-65(83-88(28,29)70(16,17)18)64(82-87(26,27)69(13,14)15)62-56(79-63)37-34-52(77-62)40-49(72)41-54-59(43-58(76-51)47(45)3)78-60(61(54)73-19)42-53(80-85(22,23)67(7,8)9)44-74-84(20,21)66(4,5)6/h31,35,45,48,50-65,71H,2-3,30,32-34,36-44H2,1,4-29H3/b35-31+/t45-,48-,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64+,65-/m1/s1
InChIKeyOPIRHZLSIAZMNY-BYSYKCHMSA-N
XLogP16.97
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.24
LogP ≤ 516.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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,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,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
(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
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
(1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 118258597
(31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 59952653

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@@H]2CC[C@@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[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](CC[C@@H]1O2)C[C@@H](C)C5=C)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 (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?
The InChIKey is OPIRHZLSIAZMNY-BYSYKCHMSA-N. The full InChI is InChI=1S/C70H132O13Si5/c1-45-38-51-33-36-55-46(2)39-50(75-55)32-30-48(71)31-35-57(81-86(24,25)68(10,11)12)63-65(83-88(28,29)70(16,17)18)64(82-87(26,27)69(13,14)15)62-56(79-63)37-34-52(77-62)40-49(72)41-54-59(43-58(76-51)47(45)3)78-60(61(54)73-19)42-53(80-85(22,23)67(7,8)9)44-74-84(20,21)66(4,5)6/h31,35,45,48,50-65,71H,2-3,30,32-34,36-44H2,1,4-29H3/b35-31+/t45-,48-,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64+,65-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1322.24 g/mol, XLogP of 16.97, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171370931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).