(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid

C32H42O5S — CID 14015592

IUPAC(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@@H](SCc2cccc(/C=C/C(=O)O)c2)[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C32H42O5S/c1-2-3-4-5-6-10-25-17-19-26(20-18-25)11-8-15-30(29(33)14-9-16-31(34)35)38-24-28-13-7-12-27(23-28)21-22-32(36)37/h7-8,12-13,15,17-23,29-30,33H,2-6,9-11,14,16,24H2,1H3,(H,34,35)(H,36,37)/b15-8-,22-21+/t29-,30+/m0/s1
InChIKeyICZISTFLDDMSJH-RMXCHUOKSA-N
MW538.75 g/mol
LogP7.31
Rot. Bonds19

About (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid

(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid (PubChem CID 14015592) has the molecular formula C32H42O5S and a molecular weight of 538.75 g/mol. Its IUPAC name is (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid.

Molecular Properties

Compound Name(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
PubChem CID14015592
Molecular FormulaC32H42O5S
Molecular Weight538.75 g/mol
Exact Mass538.28
IUPAC Name(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@@H](SCc2cccc(/C=C/C(=O)O)c2)[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C32H42O5S/c1-2-3-4-5-6-10-25-17-19-26(20-18-25)11-8-15-30(29(33)14-9-16-31(34)35)38-24-28-13-7-12-27(23-28)21-22-32(36)37/h7-8,12-13,15,17-23,29-30,33H,2-6,9-11,14,16,24H2,1H3,(H,34,35)(H,36,37)/b15-8-,22-21+/t29-,30+/m0/s1
InChIKeyICZISTFLDDMSJH-RMXCHUOKSA-N
XLogP7.31
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid with MolForge

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Related Compounds

2-amino-5-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015580
2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015576
3-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015572
4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 177418403
4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid
CID 14015564
4-[[(Z,4R,5S)-8-carboxy-1-(3-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 14015616
(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 122197294
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
CID 173412165
(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid
CID 70487172
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900

Frequently Asked Questions

What is the IUPAC name of (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid?
The IUPAC name of (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid (CID 14015592) is (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid.
What is the SMILES notation for (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid?
The canonical SMILES for (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid is CCCCCCCc1ccc(C/C=C\[C@@H](SCc2cccc(/C=C/C(=O)O)c2)[C@@H](O)CCCC(=O)O)cc1.
What is the InChIKey of (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid?
The InChIKey is ICZISTFLDDMSJH-RMXCHUOKSA-N. The full InChI is InChI=1S/C32H42O5S/c1-2-3-4-5-6-10-25-17-19-26(20-18-25)11-8-15-30(29(33)14-9-16-31(34)35)38-24-28-13-7-12-27(23-28)21-22-32(36)37/h7-8,12-13,15,17-23,29-30,33H,2-6,9-11,14,16,24H2,1H3,(H,34,35)(H,36,37)/b15-8-,22-21+/t29-,30+/m0/s1.
What are the key properties of (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid?
(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid has a molecular weight of 538.75 g/mol, XLogP of 7.31, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid is sourced from PubChem (CID 14015592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).