2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol

C36H57FO4 — CID 162624733

IUPAC2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol
SMILESCCCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)c([C@@H](CCCC)CCCC[C@H](C)Cc2cc(O)cc(O)c2)c(O)c1
InChIInChI=1S/C36H57FO4/c1-5-7-15-30(16-11-9-13-26(3)19-28-21-32(38)25-33(39)22-28)36-34(40)23-29(24-35(36)41)20-27(4)14-10-12-18-31(37)17-8-6-2/h21-27,30-31,38-41H,5-20H2,1-4H3/t26-,27-,30-,31+/m0/s1
InChIKeyFWCAPQCVEMEGNC-QQPIMWAISA-N
MW572.85 g/mol
LogP10.49
Rot. Bonds21

About 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol

2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol (PubChem CID 162624733) has the molecular formula C36H57FO4 and a molecular weight of 572.85 g/mol. Its IUPAC name is 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol
PubChem CID162624733
Molecular FormulaC36H57FO4
Molecular Weight572.85 g/mol
Exact Mass572.42
IUPAC Name2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol
SMILESCCCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)c([C@@H](CCCC)CCCC[C@H](C)Cc2cc(O)cc(O)c2)c(O)c1
InChIInChI=1S/C36H57FO4/c1-5-7-15-30(16-11-9-13-26(3)19-28-21-32(38)25-33(39)22-28)36-34(40)23-29(24-35(36)41)20-27(4)14-10-12-18-31(37)17-8-6-2/h21-27,30-31,38-41H,5-20H2,1-4H3/t26-,27-,30-,31+/m0/s1
InChIKeyFWCAPQCVEMEGNC-QQPIMWAISA-N
XLogP10.49
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.85
LogP ≤ 510.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol?
The IUPAC name of 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol (CID 162624733) is 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol.
What is the SMILES notation for 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol?
The canonical SMILES for 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol is CCCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)c([C@@H](CCCC)CCCC[C@H](C)Cc2cc(O)cc(O)c2)c(O)c1.
What is the InChIKey of 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol?
The InChIKey is FWCAPQCVEMEGNC-QQPIMWAISA-N. The full InChI is InChI=1S/C36H57FO4/c1-5-7-15-30(16-11-9-13-26(3)19-28-21-32(38)25-33(39)22-28)36-34(40)23-29(24-35(36)41)20-27(4)14-10-12-18-31(37)17-8-6-2/h21-27,30-31,38-41H,5-20H2,1-4H3/t26-,27-,30-,31+/m0/s1.
What are the key properties of 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol?
2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol has a molecular weight of 572.85 g/mol, XLogP of 10.49, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10S)-11-(3,5-dihydroxyphenyl)-10-methylundecan-5-yl]-5-[(2S,7R)-7-fluoro-2-methylundecyl]benzene-1,3-diol is sourced from PubChem (CID 162624733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).