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

C42H45NO9 — CID 10327444

IUPAC(E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C42H45NO9/c44-38-17-8-7-16-37(38)41-33(11-3-1-5-18-39(45)46)29-51-42(52-41)31-12-9-14-35(27-31)50-26-25-49-34-22-20-30(21-23-34)36(32-13-10-24-43-28-32)15-4-2-6-19-40(47)48/h1,3,7-10,12-17,20-24,27-28,33,41-42,44H,2,4-6,11,18-19,25-26,29H2,(H,45,46)(H,47,48)/b3-1-,36-15+/t33-,41+,42+/m1/s1
InChIKeyCWZVFQXDXGCPRH-FGGTWOPZSA-N
MW707.82 g/mol
LogP8.54
Rot. Bonds19

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

(E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10327444) has the molecular formula C42H45NO9 and a molecular weight of 707.82 g/mol. Its IUPAC name is (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10327444
Molecular FormulaC42H45NO9
Molecular Weight707.82 g/mol
Exact Mass707.31
IUPAC Name(E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C42H45NO9/c44-38-17-8-7-16-37(38)41-33(11-3-1-5-18-39(45)46)29-51-42(52-41)31-12-9-14-35(27-31)50-26-25-49-34-22-20-30(21-23-34)36(32-13-10-24-43-28-32)15-4-2-6-19-40(47)48/h1,3,7-10,12-17,20-24,27-28,33,41-42,44H,2,4-6,11,18-19,25-26,29H2,(H,45,46)(H,47,48)/b3-1-,36-15+/t33-,41+,42+/m1/s1
InChIKeyCWZVFQXDXGCPRH-FGGTWOPZSA-N
XLogP8.54
TPSA144.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10327444) is (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O.
What is the InChIKey of (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is CWZVFQXDXGCPRH-FGGTWOPZSA-N. The full InChI is InChI=1S/C42H45NO9/c44-38-17-8-7-16-37(38)41-33(11-3-1-5-18-39(45)46)29-51-42(52-41)31-12-9-14-35(27-31)50-26-25-49-34-22-20-30(21-23-34)36(32-13-10-24-43-28-32)15-4-2-6-19-40(47)48/h1,3,7-10,12-17,20-24,27-28,33,41-42,44H,2,4-6,11,18-19,25-26,29H2,(H,45,46)(H,47,48)/b3-1-,36-15+/t33-,41+,42+/m1/s1.
What are the key properties of (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 707.82 g/mol, XLogP of 8.54, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10327444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).