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

C41H43NO8 — CID 10078249

IUPAC(E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3cccc(/C(=C\CCCCC(=O)O)c4cccnc4)c3)cc2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C41H43NO8/c43-37-17-8-7-16-36(37)40-33(11-3-1-5-18-38(44)45)28-49-41(50-40)30-22-20-29(21-23-30)27-48-34-14-9-12-31(25-34)35(32-13-10-24-42-26-32)15-4-2-6-19-39(46)47/h1,3,7-10,12-17,20-26,33,40-41,43H,2,4-6,11,18-19,27-28H2,(H,44,45)(H,46,47)/b3-1-,35-15+/t33-,40+,41+/m1/s1
InChIKeyUMBQWNSJEWISAJ-MQVAFMCZSA-N
MW677.79 g/mol
LogP8.66
Rot. Bonds17

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

(E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10078249) has the molecular formula C41H43NO8 and a molecular weight of 677.79 g/mol. Its IUPAC name is (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10078249
Molecular FormulaC41H43NO8
Molecular Weight677.79 g/mol
Exact Mass677.30
IUPAC Name(E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3cccc(/C(=C\CCCCC(=O)O)c4cccnc4)c3)cc2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C41H43NO8/c43-37-17-8-7-16-36(37)40-33(11-3-1-5-18-38(44)45)28-49-41(50-40)30-22-20-29(21-23-30)27-48-34-14-9-12-31(25-34)35(32-13-10-24-42-26-32)15-4-2-6-19-39(46)47/h1,3,7-10,12-17,20-26,33,40-41,43H,2,4-6,11,18-19,27-28H2,(H,44,45)(H,46,47)/b3-1-,35-15+/t33-,40+,41+/m1/s1
InChIKeyUMBQWNSJEWISAJ-MQVAFMCZSA-N
XLogP8.66
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]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-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10078249) is (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3cccc(/C(=C\CCCCC(=O)O)c4cccnc4)c3)cc2)O[C@@H]1c1ccccc1O.
What is the InChIKey of (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is UMBQWNSJEWISAJ-MQVAFMCZSA-N. The full InChI is InChI=1S/C41H43NO8/c43-37-17-8-7-16-36(37)40-33(11-3-1-5-18-38(44)45)28-49-41(50-40)30-22-20-29(21-23-30)27-48-34-14-9-12-31(25-34)35(32-13-10-24-42-26-32)15-4-2-6-19-39(46)47/h1,3,7-10,12-17,20-26,33,40-41,43H,2,4-6,11,18-19,27-28H2,(H,44,45)(H,46,47)/b3-1-,35-15+/t33-,40+,41+/m1/s1.
What are the key properties of (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 677.79 g/mol, XLogP of 8.66, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10078249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).