(E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid

C38H39NO7 — CID 10031827

IUPAC(E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc3cc(/C(=C\CCCCC(=O)O)c4cccnc4)ccc3c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C38H39NO7/c40-34-14-8-7-13-33(34)37-31(10-3-1-5-15-35(41)42)25-45-38(46-37)29-20-18-26-22-28(19-17-27(26)23-29)32(30-11-9-21-39-24-30)12-4-2-6-16-36(43)44/h1,3,7-9,11-14,17-24,31,37-38,40H,2,4-6,10,15-16,25H2,(H,41,42)(H,43,44)/b3-1-,32-12+/t31-,37+,38+/m1/s1
InChIKeyAGUVDDWIYNOPDR-GYSLRDHHSA-N
MW621.73 g/mol
LogP8.23
Rot. Bonds14

About (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid

(E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10031827) has the molecular formula C38H39NO7 and a molecular weight of 621.73 g/mol. Its IUPAC name is (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10031827
Molecular FormulaC38H39NO7
Molecular Weight621.73 g/mol
Exact Mass621.27
IUPAC Name(E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc3cc(/C(=C\CCCCC(=O)O)c4cccnc4)ccc3c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C38H39NO7/c40-34-14-8-7-13-33(34)37-31(10-3-1-5-15-35(41)42)25-45-38(46-37)29-20-18-26-22-28(19-17-27(26)23-29)32(30-11-9-21-39-24-30)12-4-2-6-16-36(43)44/h1,3,7-9,11-14,17-24,31,37-38,40H,2,4-6,10,15-16,25H2,(H,41,42)(H,43,44)/b3-1-,32-12+/t31-,37+,38+/m1/s1
InChIKeyAGUVDDWIYNOPDR-GYSLRDHHSA-N
XLogP8.23
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid (CID 10031827) is (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc3cc(/C(=C\CCCCC(=O)O)c4cccnc4)ccc3c2)O[C@@H]1c1ccccc1O.
What is the InChIKey of (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is AGUVDDWIYNOPDR-GYSLRDHHSA-N. The full InChI is InChI=1S/C38H39NO7/c40-34-14-8-7-13-33(34)37-31(10-3-1-5-15-35(41)42)25-45-38(46-37)29-20-18-26-22-28(19-17-27(26)23-29)32(30-11-9-21-39-24-30)12-4-2-6-16-36(43)44/h1,3,7-9,11-14,17-24,31,37-38,40H,2,4-6,10,15-16,25H2,(H,41,42)(H,43,44)/b3-1-,32-12+/t31-,37+,38+/m1/s1.
What are the key properties of (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 621.73 g/mol, XLogP of 8.23, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]naphthalen-2-yl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10031827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).