(E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one

C64H138O8Si6 — CID 46896213

IUPAC(E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one
SMILESC/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC(=O)[C@H](C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C64H138O8Si6/c1-40-45(2)41-46(3)55(69-75(32,33)61(15,16)17)51(8)58(72-78(38,39)64(24,25)26)49(6)53(66-27)43-52(65)54(68-74(30,31)60(12,13)14)42-47(4)56(70-76(34,35)62(18,19)20)50(7)57(71-77(36,37)63(21,22)23)48(5)44-67-73(28,29)59(9,10)11/h40,46-51,53-58H,41-44H2,1-39H3/b45-40+/t46-,47-,48-,49+,50+,51+,53+,54-,55-,56-,57-,58-/m0/s1
InChIKeyJFZXMPAWNDFNSF-BYLISABDSA-N
MW1204.32 g/mol
LogP20.50
Rot. Bonds30

About (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one

(E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one (PubChem CID 46896213) has the molecular formula C64H138O8Si6 and a molecular weight of 1204.32 g/mol. Its IUPAC name is (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one.

Molecular Properties

Compound Name(E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one
PubChem CID46896213
Molecular FormulaC64H138O8Si6
Molecular Weight1204.32 g/mol
Exact Mass1202.90
IUPAC Name(E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one
SMILESC/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC(=O)[C@H](C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C64H138O8Si6/c1-40-45(2)41-46(3)55(69-75(32,33)61(15,16)17)51(8)58(72-78(38,39)64(24,25)26)49(6)53(66-27)43-52(65)54(68-74(30,31)60(12,13)14)42-47(4)56(70-76(34,35)62(18,19)20)50(7)57(71-77(36,37)63(21,22)23)48(5)44-67-73(28,29)59(9,10)11/h40,46-51,53-58H,41-44H2,1-39H3/b45-40+/t46-,47-,48-,49+,50+,51+,53+,54-,55-,56-,57-,58-/m0/s1
InChIKeyJFZXMPAWNDFNSF-BYLISABDSA-N
XLogP20.50
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.32
LogP ≤ 520.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one with MolForge

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Related Compounds

methyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 102399782
(E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one
CID 10896760
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 11263235
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one
CID 25108383
(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
CID 25108385
(E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-2,17-dihydroxy-3-methoxy-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoic acid
CID 102399785
(E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoic acid
CID 134866213
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 134969612
(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
CID 135017139
[(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate
CID 24898213
(E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal
CID 42604735

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one?
The IUPAC name of (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one (CID 46896213) is (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one.
What is the SMILES notation for (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one?
The canonical SMILES for (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one is C/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC(=O)[C@H](C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one?
The InChIKey is JFZXMPAWNDFNSF-BYLISABDSA-N. The full InChI is InChI=1S/C64H138O8Si6/c1-40-45(2)41-46(3)55(69-75(32,33)61(15,16)17)51(8)58(72-78(38,39)64(24,25)26)49(6)53(66-27)43-52(65)54(68-74(30,31)60(12,13)14)42-47(4)56(70-76(34,35)62(18,19)20)50(7)57(71-77(36,37)63(21,22)23)48(5)44-67-73(28,29)59(9,10)11/h40,46-51,53-58H,41-44H2,1-39H3/b45-40+/t46-,47-,48-,49+,50+,51+,53+,54-,55-,56-,57-,58-/m0/s1.
What are the key properties of (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one?
(E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one has a molecular weight of 1204.32 g/mol, XLogP of 20.50, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one is sourced from PubChem (CID 46896213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).