N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide

C43H75FN2O10 — CID 137439790

IUPACN-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
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)CCCCCCCCCCCNC(=O)c1ccccc1F
InChIInChI=1S/C43H75FN2O10/c1-2-3-4-5-6-7-8-9-11-14-17-20-27-35(48)38(50)34(31-55-43-41(53)40(52)39(51)36(30-47)56-43)46-37(49)28-21-18-15-12-10-13-16-19-24-29-45-42(54)32-25-22-23-26-33(32)44/h22-23,25-26,34-36,38-41,43,47-48,50-53H,2-21,24,27-31H2,1H3,(H,45,54)(H,46,49)/t34-,35+,36+,38-,39-,40-,41+,43-/m0/s1
InChIKeySDWWLZICCLWJRF-GOXPYGQDSA-N
MW799.07 g/mol
LogP5.57
Rot. Bonds33

About N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide

N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide (PubChem CID 137439790) has the molecular formula C43H75FN2O10 and a molecular weight of 799.07 g/mol. Its IUPAC name is N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
PubChem CID137439790
Molecular FormulaC43H75FN2O10
Molecular Weight799.07 g/mol
Exact Mass798.54
IUPAC NameN-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
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)CCCCCCCCCCCNC(=O)c1ccccc1F
InChIInChI=1S/C43H75FN2O10/c1-2-3-4-5-6-7-8-9-11-14-17-20-27-35(48)38(50)34(31-55-43-41(53)40(52)39(51)36(30-47)56-43)46-37(49)28-21-18-15-12-10-13-16-19-24-29-45-42(54)32-25-22-23-26-33(32)44/h22-23,25-26,34-36,38-41,43,47-48,50-53H,2-21,24,27-31H2,1H3,(H,45,54)(H,46,49)/t34-,35+,36+,38-,39-,40-,41+,43-/m0/s1
InChIKeySDWWLZICCLWJRF-GOXPYGQDSA-N
XLogP5.57
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.07
LogP ≤ 55.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide?
The IUPAC name of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide (CID 137439790) is N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide.
What is the SMILES notation for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide?
The canonical SMILES for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide 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)CCCCCCCCCCCNC(=O)c1ccccc1F.
What is the InChIKey of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide?
The InChIKey is SDWWLZICCLWJRF-GOXPYGQDSA-N. The full InChI is InChI=1S/C43H75FN2O10/c1-2-3-4-5-6-7-8-9-11-14-17-20-27-35(48)38(50)34(31-55-43-41(53)40(52)39(51)36(30-47)56-43)46-37(49)28-21-18-15-12-10-13-16-19-24-29-45-42(54)32-25-22-23-26-33(32)44/h22-23,25-26,34-36,38-41,43,47-48,50-53H,2-21,24,27-31H2,1H3,(H,45,54)(H,46,49)/t34-,35+,36+,38-,39-,40-,41+,43-/m0/s1.
What are the key properties of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide?
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide has a molecular weight of 799.07 g/mol, XLogP of 5.57, 33 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide is sourced from PubChem (CID 137439790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).