(2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol

C40H71F4NO6 — CID 170682714

IUPAC(2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC[C@H](O)[C@@H](O)CO)NC(CCCCCCCCCCc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C40H71F4NO6/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-35(47)39(50)34(30-51-31-37(49)36(48)29-46)45-38(40(42,43)44)24-21-18-15-12-11-13-16-19-22-32-25-27-33(41)28-26-32/h25-28,34-39,45-50H,2-24,29-31H2,1H3/t34-,35+,36-,37-,38?,39-/m0/s1
InChIKeyRWXDCHPWZTZDBN-BCFRGYNLSA-N
MW738.00 g/mol
LogP8.31
Rot. Bonds34

About (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol

(2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol (PubChem CID 170682714) has the molecular formula C40H71F4NO6 and a molecular weight of 738.00 g/mol. Its IUPAC name is (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol
PubChem CID170682714
Molecular FormulaC40H71F4NO6
Molecular Weight738.00 g/mol
Exact Mass737.52
IUPAC Name(2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC[C@H](O)[C@@H](O)CO)NC(CCCCCCCCCCc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C40H71F4NO6/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-35(47)39(50)34(30-51-31-37(49)36(48)29-46)45-38(40(42,43)44)24-21-18-15-12-11-13-16-19-22-32-25-27-33(41)28-26-32/h25-28,34-39,45-50H,2-24,29-31H2,1H3/t34-,35+,36-,37-,38?,39-/m0/s1
InChIKeyRWXDCHPWZTZDBN-BCFRGYNLSA-N
XLogP8.31
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.00
LogP ≤ 58.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol 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 (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol?
The IUPAC name of (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol (CID 170682714) is (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol.
What is the SMILES notation for (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol?
The canonical SMILES for (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC[C@H](O)[C@@H](O)CO)NC(CCCCCCCCCCc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol?
The InChIKey is RWXDCHPWZTZDBN-BCFRGYNLSA-N. The full InChI is InChI=1S/C40H71F4NO6/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-35(47)39(50)34(30-51-31-37(49)36(48)29-46)45-38(40(42,43)44)24-21-18-15-12-11-13-16-19-22-32-25-27-33(41)28-26-32/h25-28,34-39,45-50H,2-24,29-31H2,1H3/t34-,35+,36-,37-,38?,39-/m0/s1.
What are the key properties of (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol?
(2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol has a molecular weight of 738.00 g/mol, XLogP of 8.31, 34 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol is sourced from PubChem (CID 170682714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).