[(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate

C76H144N2O11Si5 — CID 11693861

IUPAC[(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate
SMILESCCCC[C@@H](OC(=O)C(C)(C)C)[C@@H](CC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)O[C@H](C/C(C)=C/[C@H](C)[C@@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C76H144N2O11Si5/c1-34-35-38-64(83-70(79)71(4,5)6)65(89-94(32,33)75(16,17)18)45-43-61(86-91(26,27)72(7,8)9)52-62(87-92(28,29)73(10,11)12)44-46-66-69(77-78-48-36-37-59(78)55-80-21)68(85-76(19,20)84-66)51-56(2)50-57(3)67(82-54-58-39-41-60(81-22)42-40-58)53-63(47-49-90(23,24)25)88-93(30,31)74(13,14)15/h39-42,50,57,59,61-68H,34-38,43-46,48,51-55H2,1-33H3/b56-50+,77-69-/t57-,59+,61-,62+,63+,64+,65+,66+,67+,68+/m0/s1
InChIKeyIMNUDKKSCABEPW-SLFTVQGWSA-N
MW1402.42 g/mol
LogP20.47
Rot. Bonds34

About [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate

[(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate (PubChem CID 11693861) has the molecular formula C76H144N2O11Si5 and a molecular weight of 1402.42 g/mol. Its IUPAC name is [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate
PubChem CID11693861
Molecular FormulaC76H144N2O11Si5
Molecular Weight1402.42 g/mol
Exact Mass1400.96
IUPAC Name[(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate
SMILESCCCC[C@@H](OC(=O)C(C)(C)C)[C@@H](CC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)O[C@H](C/C(C)=C/[C@H](C)[C@@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C76H144N2O11Si5/c1-34-35-38-64(83-70(79)71(4,5)6)65(89-94(32,33)75(16,17)18)45-43-61(86-91(26,27)72(7,8)9)52-62(87-92(28,29)73(10,11)12)44-46-66-69(77-78-48-36-37-59(78)55-80-21)68(85-76(19,20)84-66)51-56(2)50-57(3)67(82-54-58-39-41-60(81-22)42-40-58)53-63(47-49-90(23,24)25)88-93(30,31)74(13,14)15/h39-42,50,57,59,61-68H,34-38,43-46,48,51-55H2,1-33H3/b56-50+,77-69-/t57-,59+,61-,62+,63+,64+,65+,66+,67+,68+/m0/s1
InChIKeyIMNUDKKSCABEPW-SLFTVQGWSA-N
XLogP20.47
TPSA124.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.42
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine
CID 11535317
(E,4R)-4-[(2E,4R,5S,7S)-8-bromo-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylnona-2,8-dienyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 11585759
(E,4R)-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]pentyl]oxolan-2-yl]butyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 11693306
(E,4R)-4-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 11707512

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate (CID 11693861) is [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate is CCCC[C@@H](OC(=O)C(C)(C)C)[C@@H](CC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)O[C@H](C/C(C)=C/[C@H](C)[C@@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate?
The InChIKey is IMNUDKKSCABEPW-SLFTVQGWSA-N. The full InChI is InChI=1S/C76H144N2O11Si5/c1-34-35-38-64(83-70(79)71(4,5)6)65(89-94(32,33)75(16,17)18)45-43-61(86-91(26,27)72(7,8)9)52-62(87-92(28,29)73(10,11)12)44-46-66-69(77-78-48-36-37-59(78)55-80-21)68(85-76(19,20)84-66)51-56(2)50-57(3)67(82-54-58-39-41-60(81-22)42-40-58)53-63(47-49-90(23,24)25)88-93(30,31)74(13,14)15/h39-42,50,57,59,61-68H,34-38,43-46,48,51-55H2,1-33H3/b56-50+,77-69-/t57-,59+,61-,62+,63+,64+,65+,66+,67+,68+/m0/s1.
What are the key properties of [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate?
[(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate has a molecular weight of 1402.42 g/mol, XLogP of 20.47, 34 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11693861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).