N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine

C55H90N2O5Si2 — CID 11803884

IUPACN-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine
SMILESCC[C@H](CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)/C(CC[C@H](C)[C@H](C[C@@H](C)OCc2ccccc2)O[Si](C)(C)C(C)(C)C)=N/N(C)C)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H90N2O5Si2/c1-18-45(40-59-64(54(9,10)11,47-30-24-20-25-31-47)48-32-26-21-27-33-48)35-37-50-44(5)52(61-55(12,13)60-50)43(4)49(56-57(14)15)36-34-41(2)51(62-63(16,17)53(6,7)8)38-42(3)58-39-46-28-22-19-23-29-46/h19-33,41-45,50-52H,18,34-40H2,1-17H3/b56-49+/t41-,42+,43-,44+,45+,50-,51-,52-/m0/s1
InChIKeyJNZSZKUITZCIBE-AYDNUJLXSA-N
MW915.51 g/mol
LogP12.88
Rot. Bonds23

About N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine

N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine (PubChem CID 11803884) has the molecular formula C55H90N2O5Si2 and a molecular weight of 915.51 g/mol. Its IUPAC name is N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine
PubChem CID11803884
Molecular FormulaC55H90N2O5Si2
Molecular Weight915.51 g/mol
Exact Mass914.64
IUPAC NameN-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine
SMILESCC[C@H](CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)/C(CC[C@H](C)[C@H](C[C@@H](C)OCc2ccccc2)O[Si](C)(C)C(C)(C)C)=N/N(C)C)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H90N2O5Si2/c1-18-45(40-59-64(54(9,10)11,47-30-24-20-25-31-47)48-32-26-21-27-33-48)35-37-50-44(5)52(61-55(12,13)60-50)43(4)49(56-57(14)15)36-34-41(2)51(62-63(16,17)53(6,7)8)38-42(3)58-39-46-28-22-19-23-29-46/h19-33,41-45,50-52H,18,34-40H2,1-17H3/b56-49+/t41-,42+,43-,44+,45+,50-,51-,52-/m0/s1
InChIKeyJNZSZKUITZCIBE-AYDNUJLXSA-N
XLogP12.88
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.51
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine
CID 135773452
tert-butyl-[(2S,4S)-2-ethyl-4-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]pentoxy]-diphenylsilane
CID 10886719
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R,3R)-2-methyl-3-(2-phenylmethoxyethyl)oxiran-2-yl]propan-1-ol
CID 11752701
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
tert-butyl-[(3R,6R)-6-[(5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylheptan-2-yl]oxy-diphenylsilane
CID 58304583
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentan-1-ol
CID 23248208
(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774
(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
CID 102465380
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine (CID 11803884) is N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine is CC[C@H](CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)/C(CC[C@H](C)[C@H](C[C@@H](C)OCc2ccccc2)O[Si](C)(C)C(C)(C)C)=N/N(C)C)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine?
The InChIKey is JNZSZKUITZCIBE-AYDNUJLXSA-N. The full InChI is InChI=1S/C55H90N2O5Si2/c1-18-45(40-59-64(54(9,10)11,47-30-24-20-25-31-47)48-32-26-21-27-33-48)35-37-50-44(5)52(61-55(12,13)60-50)43(4)49(56-57(14)15)36-34-41(2)51(62-63(16,17)53(6,7)8)38-42(3)58-39-46-28-22-19-23-29-46/h19-33,41-45,50-52H,18,34-40H2,1-17H3/b56-49+/t41-,42+,43-,44+,45+,50-,51-,52-/m0/s1.
What are the key properties of N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine?
N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine has a molecular weight of 915.51 g/mol, XLogP of 12.88, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine is sourced from PubChem (CID 11803884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).