N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide

C26H48FNO7 — CID 164916468

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide
SMILESCC[C@@H](O)[C@@H](O)[C@H](COC[C@H](O)[C@@H](O)CO)NC(=O)CCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C26H48FNO7/c1-2-20(30)24(34)19(14-35-15-22(32)21(31)13-29)28-23(33)11-9-7-5-3-4-6-8-10-12-25-16-26(27,17-25)18-25/h19-22,24,29-32,34H,2-18H2,1H3,(H,28,33)/t19-,20+,21-,22-,24-,25?,26?/m0/s1
InChIKeySDBBGVDTFDKWNR-IFVUOCPCSA-N
MW505.67 g/mol
LogP2.13
Rot. Bonds21

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide (PubChem CID 164916468) has the molecular formula C26H48FNO7 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide
PubChem CID164916468
Molecular FormulaC26H48FNO7
Molecular Weight505.67 g/mol
Exact Mass505.34
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide
SMILESCC[C@@H](O)[C@@H](O)[C@H](COC[C@H](O)[C@@H](O)CO)NC(=O)CCCCCCCCCCC12CC(F)(C1)C2
InChIInChI=1S/C26H48FNO7/c1-2-20(30)24(34)19(14-35-15-22(32)21(31)13-29)28-23(33)11-9-7-5-3-4-6-8-10-12-25-16-26(27,17-25)18-25/h19-22,24,29-32,34H,2-18H2,1H3,(H,28,33)/t19-,20+,21-,22-,24-,25?,26?/m0/s1
InChIKeySDBBGVDTFDKWNR-IFVUOCPCSA-N
XLogP2.13
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide (CID 164916468) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide is CC[C@@H](O)[C@@H](O)[C@H](COC[C@H](O)[C@@H](O)CO)NC(=O)CCCCCCCCCCC12CC(F)(C1)C2.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?
The InChIKey is SDBBGVDTFDKWNR-IFVUOCPCSA-N. The full InChI is InChI=1S/C26H48FNO7/c1-2-20(30)24(34)19(14-35-15-22(32)21(31)13-29)28-23(33)11-9-7-5-3-4-6-8-10-12-25-16-26(27,17-25)18-25/h19-22,24,29-32,34H,2-18H2,1H3,(H,28,33)/t19-,20+,21-,22-,24-,25?,26?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide has a molecular weight of 505.67 g/mol, XLogP of 2.13, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]hexan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide is sourced from PubChem (CID 164916468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).