[4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C36H46F3NO11 — CID 70669058

IUPAC[4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
SMILESO=C(CCCCON(O)O)OCCc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](O)C[C@@H]2O)cc1
InChIInChI=1S/C36H46F3NO11/c37-36(38,39)26-8-7-9-29(22-26)49-24-27(41)15-18-31-30(32(42)23-33(31)43)10-3-1-2-4-12-35(45)51-28-16-13-25(14-17-28)19-21-48-34(44)11-5-6-20-50-40(46)47/h1,3,7-9,13-18,22,27,30-33,41-43,46-47H,2,4-6,10-12,19-21,23-24H2/b3-1-,18-15+/t27-,30-,31-,32+,33-/m1/s1
InChIKeyZKCLDUJSTSDPAI-HXVYRMKXSA-N
MW725.75 g/mol
LogP5.35
Rot. Bonds21

About [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

[4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 70669058) has the molecular formula C36H46F3NO11 and a molecular weight of 725.75 g/mol. Its IUPAC name is [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID70669058
Molecular FormulaC36H46F3NO11
Molecular Weight725.75 g/mol
Exact Mass725.30
IUPAC Name[4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
SMILESO=C(CCCCON(O)O)OCCc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](O)C[C@@H]2O)cc1
InChIInChI=1S/C36H46F3NO11/c37-36(38,39)26-8-7-9-29(22-26)49-24-27(41)15-18-31-30(32(42)23-33(31)43)10-3-1-2-4-12-35(45)51-28-16-13-25(14-17-28)19-21-48-34(44)11-5-6-20-50-40(46)47/h1,3,7-9,13-18,22,27,30-33,41-43,46-47H,2,4-6,10-12,19-21,23-24H2/b3-1-,18-15+/t27-,30-,31-,32+,33-/m1/s1
InChIKeyZKCLDUJSTSDPAI-HXVYRMKXSA-N
XLogP5.35
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.75
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-(dihydroxyamino)oxyhexyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 70669015
3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 70669019
2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 70669053
2-(dihydroxyamino)oxyethyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate
CID 89068884
4-(dihydroxyamino)oxybutyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoate
CID 89068896
2-nitrooxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 11432777
[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 58963235
2-oxoethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 175855466
(Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide
CID 89069020
2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 90842261
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 90107671
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 70669058) is [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is O=C(CCCCON(O)O)OCCc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](O)C[C@@H]2O)cc1.
What is the InChIKey of [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is ZKCLDUJSTSDPAI-HXVYRMKXSA-N. The full InChI is InChI=1S/C36H46F3NO11/c37-36(38,39)26-8-7-9-29(22-26)49-24-27(41)15-18-31-30(32(42)23-33(31)43)10-3-1-2-4-12-35(45)51-28-16-13-25(14-17-28)19-21-48-34(44)11-5-6-20-50-40(46)47/h1,3,7-9,13-18,22,27,30-33,41-43,46-47H,2,4-6,10-12,19-21,23-24H2/b3-1-,18-15+/t27-,30-,31-,32+,33-/m1/s1.
What are the key properties of [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
[4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 725.75 g/mol, XLogP of 5.35, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70669058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).