(E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol

C156H282N4O12Si2 — CID 160623565

IUPAC(E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NCCCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COC(=O)CCC(=O)O)NCCCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](N)CO.CCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H85NO3Si.C38H73NO5.C34H55NO2Si.C34H69NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-36-42-48(54-55(50(3,4)5,45-38-32-30-33-39-45)46-40-34-31-35-41-46)47(44-52)51-49(53)43-37-29-27-25-23-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-35(34-44-38(43)32-31-37(41)42)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(32(35)29-36)37-38(34(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-36,38-42,47-48,52H,6-29,37,43-44H2,1-5H3,(H,51,53);28,30,35-36,39-40H,3-27,29,31-34H2,1-2H3,(H,41,42);17-28,32-33,36H,5-16,29,35H2,1-4H3;28,30,33-37H,3-27,29,31-32H2,1-2H3/b42-36+;30-28+;28-23+;30-28+/t47-,48-;35-,36-;32-,33-;33-,34-/m0000/s1
InChIKeyRGZVLONYXAJMGD-PTVGNPNLSA-N
MW2462.16 g/mol
LogP41.14
Rot. Bonds119

About (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol

(E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol (PubChem CID 160623565) has the molecular formula C156H282N4O12Si2 and a molecular weight of 2462.16 g/mol. Its IUPAC name is (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol
PubChem CID160623565
Molecular FormulaC156H282N4O12Si2
Molecular Weight2462.16 g/mol
Exact Mass2460.11
IUPAC Name(E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NCCCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COC(=O)CCC(=O)O)NCCCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](N)CO.CCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H85NO3Si.C38H73NO5.C34H55NO2Si.C34H69NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-36-42-48(54-55(50(3,4)5,45-38-32-30-33-39-45)46-40-34-31-35-41-46)47(44-52)51-49(53)43-37-29-27-25-23-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-35(34-44-38(43)32-31-37(41)42)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(32(35)29-36)37-38(34(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-36,38-42,47-48,52H,6-29,37,43-44H2,1-5H3,(H,51,53);28,30,35-36,39-40H,3-27,29,31-34H2,1-2H3,(H,41,42);17-28,32-33,36H,5-16,29,35H2,1-4H3;28,30,33-37H,3-27,29,31-32H2,1-2H3/b42-36+;30-28+;28-23+;30-28+/t47-,48-;35-,36-;32-,33-;33-,34-/m0000/s1
InChIKeyRGZVLONYXAJMGD-PTVGNPNLSA-N
XLogP41.14
TPSA262.39 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds119
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002462.16
LogP ≤ 541.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol with MolForge

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Related Compounds

N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[(3R)-3-hydroxydecyl]-methylamino]propan-2-yl]tetradecanamide;[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-methylamino]decan-3-yl] dodecanoate
CID 91098778
[(3R)-1-[acetyl-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-methylamino]decan-3-yl] dodecanoate
CID 91530768
[(3R)-1-[(2R)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecylamino)propoxy]decan-3-yl] dodecanoate
CID 157151095
(E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;4-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylcarbamoylamino)octadec-4-enoxy]-4-oxobutanoic acid;1-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea;4-[(E,2S,3R)-2-(hexadecylcarbamoylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid
CID 157677140
(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate
CID 157840739
(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
CID 157886515
(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
CID 158161308
[(3R)-1-[acetyl-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate
CID 158737144
dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate
CID 159181730
(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-14-enoic acid;methyl 2-aminoacetate;methyl 2-[[(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-14-enoyl]amino]acetate
CID 159254067
N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[(3R)-3-hydroxydecanoyl]amino]propan-2-yl]tetradecanamide;[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate
CID 160317852
(E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol
CID 160457817

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol (CID 160623565) is (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NCCCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COC(=O)CCC(=O)O)NCCCCCCCCCCCCCCCC.CCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](N)CO.CCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol?
The InChIKey is RGZVLONYXAJMGD-PTVGNPNLSA-N. The full InChI is InChI=1S/C50H85NO3Si.C38H73NO5.C34H55NO2Si.C34H69NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-36-42-48(54-55(50(3,4)5,45-38-32-30-33-39-45)46-40-34-31-35-41-46)47(44-52)51-49(53)43-37-29-27-25-23-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-35(34-44-38(43)32-31-37(41)42)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(32(35)29-36)37-38(34(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-36,38-42,47-48,52H,6-29,37,43-44H2,1-5H3,(H,51,53);28,30,35-36,39-40H,3-27,29,31-34H2,1-2H3,(H,41,42);17-28,32-33,36H,5-16,29,35H2,1-4H3;28,30,33-37H,3-27,29,31-32H2,1-2H3/b42-36+;30-28+;28-23+;30-28+/t47-,48-;35-,36-;32-,33-;33-,34-/m0000/s1.
What are the key properties of (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol?
(E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol has a molecular weight of 2462.16 g/mol, XLogP of 41.14, 119 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-1-ol;N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide;4-[(E,2S,3S)-2-(hexadecylamino)-3-hydroxyoctadec-4-enoxy]-4-oxobutanoic acid;(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 160623565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).