N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide

C46H86FNO9 — CID 164916302

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C46H86FNO9/c1-2-3-4-5-6-7-8-13-16-19-22-25-28-37(50)40(52)36(32-56-44-43(55)42(54)41(53)38(31-49)57-44)48-39(51)29-26-23-20-17-14-11-9-10-12-15-18-21-24-27-30-45-33-46(47,34-45)35-45/h36-38,40-44,49-50,52-55H,2-35H2,1H3,(H,48,51)/t36-,37+,38+,40-,41-,42-,43+,44-,45?,46?/m0/s1
InChIKeyOCTFWLZUCHGQHX-DBMBEUAUSA-N
MW816.19 g/mol
LogP8.23
Rot. Bonds37

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide (PubChem CID 164916302) has the molecular formula C46H86FNO9 and a molecular weight of 816.19 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide
PubChem CID164916302
Molecular FormulaC46H86FNO9
Molecular Weight816.19 g/mol
Exact Mass815.63
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C46H86FNO9/c1-2-3-4-5-6-7-8-13-16-19-22-25-28-37(50)40(52)36(32-56-44-43(55)42(54)41(53)38(31-49)57-44)48-39(51)29-26-23-20-17-14-11-9-10-12-15-18-21-24-27-30-45-33-46(47,34-45)35-45/h36-38,40-44,49-50,52-55H,2-35H2,1H3,(H,48,51)/t36-,37+,38+,40-,41-,42-,43+,44-,45?,46?/m0/s1
InChIKeyOCTFWLZUCHGQHX-DBMBEUAUSA-N
XLogP8.23
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.19
LogP ≤ 58.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide (CID 164916302) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC12CC(F)(C1)C2.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide?
The InChIKey is OCTFWLZUCHGQHX-DBMBEUAUSA-N. The full InChI is InChI=1S/C46H86FNO9/c1-2-3-4-5-6-7-8-13-16-19-22-25-28-37(50)40(52)36(32-56-44-43(55)42(54)41(53)38(31-49)57-44)48-39(51)29-26-23-20-17-14-11-9-10-12-15-18-21-24-27-30-45-33-46(47,34-45)35-45/h36-38,40-44,49-50,52-55H,2-35H2,1H3,(H,48,51)/t36-,37+,38+,40-,41-,42-,43+,44-,45?,46?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide has a molecular weight of 816.19 g/mol, XLogP of 8.23, 37 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-17-(3-fluoro-1-bicyclo[1.1.1]pentanyl)heptadecanamide is sourced from PubChem (CID 164916302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).