methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate

C56H89NO14Si — CID 171480518

IUPACmethyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate
SMILESCOC(=O)CCCCCCCCCCC(=O)N[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](COCCC(=O)OC(C)(C)C)[C@@H](OCCC(=O)OC(C)(C)C)[C@@H]1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C56H89NO14Si/c1-53(2,3)68-46(60)34-37-64-40-43-50(65-38-35-47(61)69-54(4,5)6)51(66-39-36-48(62)70-55(7,8)9)49(57-44(58)32-26-18-16-14-15-17-19-27-33-45(59)63-13)52(67-43)71-72(56(10,11)12,41-28-22-20-23-29-41)42-30-24-21-25-31-42/h20-25,28-31,43,49-52H,14-19,26-27,32-40H2,1-13H3,(H,57,58)/t43-,49-,50-,51-,52+/m1/s1
InChIKeyLFNIUORRVOLNAW-NPFDQKHDSA-N
MW1028.41 g/mol
LogP8.83
Rot. Bonds29

About methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate

methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate (PubChem CID 171480518) has the molecular formula C56H89NO14Si and a molecular weight of 1028.41 g/mol. Its IUPAC name is methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate.

Molecular Properties

Compound Namemethyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate
PubChem CID171480518
Molecular FormulaC56H89NO14Si
Molecular Weight1028.41 g/mol
Exact Mass1027.61
IUPAC Namemethyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate
SMILESCOC(=O)CCCCCCCCCCC(=O)N[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](COCCC(=O)OC(C)(C)C)[C@@H](OCCC(=O)OC(C)(C)C)[C@@H]1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C56H89NO14Si/c1-53(2,3)68-46(60)34-37-64-40-43-50(65-38-35-47(61)69-54(4,5)6)51(66-39-36-48(62)70-55(7,8)9)49(57-44(58)32-26-18-16-14-15-17-19-27-33-45(59)63-13)52(67-43)71-72(56(10,11)12,41-28-22-20-23-29-41)42-30-24-21-25-31-42/h20-25,28-31,43,49-52H,14-19,26-27,32-40H2,1-13H3,(H,57,58)/t43-,49-,50-,51-,52+/m1/s1
InChIKeyLFNIUORRVOLNAW-NPFDQKHDSA-N
XLogP8.83
TPSA180.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.41
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate?
The IUPAC name of methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate (CID 171480518) is methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate.
What is the SMILES notation for methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate?
The canonical SMILES for methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate is COC(=O)CCCCCCCCCCC(=O)N[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](COCCC(=O)OC(C)(C)C)[C@@H](OCCC(=O)OC(C)(C)C)[C@@H]1OCCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate?
The InChIKey is LFNIUORRVOLNAW-NPFDQKHDSA-N. The full InChI is InChI=1S/C56H89NO14Si/c1-53(2,3)68-46(60)34-37-64-40-43-50(65-38-35-47(61)69-54(4,5)6)51(66-39-36-48(62)70-55(7,8)9)49(57-44(58)32-26-18-16-14-15-17-19-27-33-45(59)63-13)52(67-43)71-72(56(10,11)12,41-28-22-20-23-29-41)42-30-24-21-25-31-42/h20-25,28-31,43,49-52H,14-19,26-27,32-40H2,1-13H3,(H,57,58)/t43-,49-,50-,51-,52+/m1/s1.
What are the key properties of methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate?
methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate has a molecular weight of 1028.41 g/mol, XLogP of 8.83, 29 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 171480518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).