(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-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one

C63H136O8Si6 — CID 46896212

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-hydroxy-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](O)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
InChIInChI=1S/C63H136O8Si6/c1-39-44(2)40-45(3)54(68-74(31,32)60(15,16)17)50(8)57(71-77(37,38)63(24,25)26)48(6)51(64)42-52(65)53(67-73(29,30)59(12,13)14)41-46(4)55(69-75(33,34)61(18,19)20)49(7)56(70-76(35,36)62(21,22)23)47(5)43-66-72(27,28)58(9,10)11/h39,45-51,53-57,64H,40-43H2,1-38H3/b44-39+/t45-,46-,47-,48+,49+,50+,51+,53-,54-,55-,56-,57-/m0/s1
InChIKeyRKRDWFLSNUWUNT-CLOXLQHGSA-N
MW1190.29 g/mol
LogP19.84
Rot. Bonds29

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-hydroxy-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-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one (PubChem CID 46896212) has the molecular formula C63H136O8Si6 and a molecular weight of 1190.29 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-hydroxy-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-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one
PubChem CID46896212
Molecular FormulaC63H136O8Si6
Molecular Weight1190.29 g/mol
Exact Mass1188.89
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-hydroxy-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](O)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
InChIInChI=1S/C63H136O8Si6/c1-39-44(2)40-45(3)54(68-74(31,32)60(15,16)17)50(8)57(71-77(37,38)63(24,25)26)48(6)51(64)42-52(65)53(67-73(29,30)59(12,13)14)41-46(4)55(69-75(33,34)61(18,19)20)49(7)56(70-76(35,36)62(21,22)23)47(5)43-66-72(27,28)58(9,10)11/h39,45-51,53-57,64H,40-43H2,1-38H3/b44-39+/t45-,46-,47-,48+,49+,50+,51+,53-,54-,55-,56-,57-/m0/s1
InChIKeyRKRDWFLSNUWUNT-CLOXLQHGSA-N
XLogP19.84
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.29
LogP ≤ 519.84
H-Bond Donors ≤ 51
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-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one with MolForge

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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-hydroxy-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-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one (CID 46896212) 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-hydroxy-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-hydroxy-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-hydroxy-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](O)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.
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-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one?
The InChIKey is RKRDWFLSNUWUNT-CLOXLQHGSA-N. The full InChI is InChI=1S/C63H136O8Si6/c1-39-44(2)40-45(3)54(68-74(31,32)60(15,16)17)50(8)57(71-77(37,38)63(24,25)26)48(6)51(64)42-52(65)53(67-73(29,30)59(12,13)14)41-46(4)55(69-75(33,34)61(18,19)20)49(7)56(70-76(35,36)62(21,22)23)47(5)43-66-72(27,28)58(9,10)11/h39,45-51,53-57,64H,40-43H2,1-38H3/b44-39+/t45-,46-,47-,48+,49+,50+,51+,53-,54-,55-,56-,57-/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-hydroxy-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-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one has a molecular weight of 1190.29 g/mol, XLogP of 19.84, 29 rotatable bonds, 1 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-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one is sourced from PubChem (CID 46896212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).