(E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide

C53H87NO4Si — CID 11967280

IUPAC(E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide
SMILESCCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
InChIInChI=1S/C53H87NO4Si/c1-7-9-11-13-15-16-17-18-19-20-21-23-25-35-44-51(56)52(57)54-49(50(55)43-36-26-30-38-46(3)37-29-24-22-14-12-10-8-2)45-58-59(53(4,5)6,47-39-31-27-32-40-47)48-41-33-28-34-42-48/h27-28,31-36,38-44,49-51,55-56H,7-26,29-30,37,45H2,1-6H3,(H,54,57)/b43-36+,44-35+,46-38+/t49-,50+,51+/m0/s1
InChIKeyHLTDXJQXRRDWAW-ZZOPQVNVSA-N
MW830.37 g/mol
LogP12.84
Rot. Bonds34

About (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide

(E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide (PubChem CID 11967280) has the molecular formula C53H87NO4Si and a molecular weight of 830.37 g/mol. Its IUPAC name is (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide.

Molecular Properties

Compound Name(E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide
PubChem CID11967280
Molecular FormulaC53H87NO4Si
Molecular Weight830.37 g/mol
Exact Mass829.64
IUPAC Name(E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide
SMILESCCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
InChIInChI=1S/C53H87NO4Si/c1-7-9-11-13-15-16-17-18-19-20-21-23-25-35-44-51(56)52(57)54-49(50(55)43-36-26-30-38-46(3)37-29-24-22-14-12-10-8-2)45-58-59(53(4,5)6,47-39-31-27-32-40-47)48-41-33-28-34-42-48/h27-28,31-36,38-44,49-51,55-56H,7-26,29-30,37,45H2,1-6H3,(H,54,57)/b43-36+,44-35+,46-38+/t49-,50+,51+/m0/s1
InChIKeyHLTDXJQXRRDWAW-ZZOPQVNVSA-N
XLogP12.84
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.37
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide?
The IUPAC name of (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide (CID 11967280) is (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide.
What is the SMILES notation for (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide?
The canonical SMILES for (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide is CCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC.
What is the InChIKey of (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide?
The InChIKey is HLTDXJQXRRDWAW-ZZOPQVNVSA-N. The full InChI is InChI=1S/C53H87NO4Si/c1-7-9-11-13-15-16-17-18-19-20-21-23-25-35-44-51(56)52(57)54-49(50(55)43-36-26-30-38-46(3)37-29-24-22-14-12-10-8-2)45-58-59(53(4,5)6,47-39-31-27-32-40-47)48-41-33-28-34-42-48/h27-28,31-36,38-44,49-51,55-56H,7-26,29-30,37,45H2,1-6H3,(H,54,57)/b43-36+,44-35+,46-38+/t49-,50+,51+/m0/s1.
What are the key properties of (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide?
(E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide has a molecular weight of 830.37 g/mol, XLogP of 12.84, 34 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide is sourced from PubChem (CID 11967280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).