(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid

C22H31NO5S — CID 22970239

IUPAC(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(O)CC(NO)C1/C=C/C(O)CSc1ccccc1
InChIInChI=1S/C22H31NO5S/c24-16(15-29-17-8-4-3-5-9-17)12-13-18-19(21(25)14-20(18)23-28)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,16,18-21,23-25,28H,2,7,10-11,14-15H2,(H,26,27)/b6-1+,13-12+
InChIKeyOIBCVQFRPZEKJT-JHYQVCNUSA-N
MW421.56 g/mol
LogP3.24
Rot. Bonds12

About (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid

(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 22970239) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID22970239
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(O)CC(NO)C1/C=C/C(O)CSc1ccccc1
InChIInChI=1S/C22H31NO5S/c24-16(15-29-17-8-4-3-5-9-17)12-13-18-19(21(25)14-20(18)23-28)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,16,18-21,23-25,28H,2,7,10-11,14-15H2,(H,26,27)/b6-1+,13-12+
InChIKeyOIBCVQFRPZEKJT-JHYQVCNUSA-N
XLogP3.24
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(Z)-7-[(2R)-2-[(E,3R)-4-(4-chlorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6434263
(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70901928
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
7-[(1R,2R,3R,5S)-2-[(3S)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91224090
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-6-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 118713847
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71449046
trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol
CID 59909503
7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 57011257
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576

Frequently Asked Questions

What is the IUPAC name of (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid (CID 22970239) is (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1C(O)CC(NO)C1/C=C/C(O)CSc1ccccc1.
What is the InChIKey of (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is OIBCVQFRPZEKJT-JHYQVCNUSA-N. The full InChI is InChI=1S/C22H31NO5S/c24-16(15-29-17-8-4-3-5-9-17)12-13-18-19(21(25)14-20(18)23-28)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,16,18-21,23-25,28H,2,7,10-11,14-15H2,(H,26,27)/b6-1+,13-12+.
What are the key properties of (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 421.56 g/mol, XLogP of 3.24, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 22970239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).