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

C37H43NO7 — CID 10077517

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

(E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10077517) has the molecular formula C37H43NO7 and a molecular weight of 613.75 g/mol. Its IUPAC name is (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
• PubChem CID: 10077517
• Molecular Formula: C37H43NO7
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.30
• IUPAC Name: (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
• SMILES: CC(C)(c1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)O1
• InChI: InChI=1S/C37H43NO7/c1-37(2,29-21-19-26(20-22-29)30(27-13-11-23-38-24-27)14-6-4-8-18-34(42)43)36-44-25-28(12-5-3-7-17-33(40)41)35(45-36)31-15-9-10-16-32(31)39/h3,5,9-11,13-16,19-24,28,35-36,39H,4,6-8,12,17-18,25H2,1-2H3,(H,40,41)(H,42,43)/b5-3-,30-14+/t28-,35+,36+/m1/s1
• InChIKey: MWLRATIOXKPXKT-ZVRDNIFASA-N
• XLogP: 7.68
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The IUPAC name of (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10077517) is (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

What is the SMILES notation for (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The canonical SMILES for (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is CC(C)(c1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)O1.

What is the InChIKey of (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The InChIKey is MWLRATIOXKPXKT-ZVRDNIFASA-N. The full InChI is InChI=1S/C37H43NO7/c1-37(2,29-21-19-26(20-22-29)30(27-13-11-23-38-24-27)14-6-4-8-18-34(42)43)36-44-25-28(12-5-3-7-17-33(40)41)35(45-36)31-15-9-10-16-32(31)39/h3,5,9-11,13-16,19-24,28,35-36,39H,4,6-8,12,17-18,25H2,1-2H3,(H,40,41)(H,42,43)/b5-3-,30-14+/t28-,35+,36+/m1/s1.

What are the key properties of (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

(E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 613.75 g/mol, XLogP of 7.68, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[4-[2-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]propan-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10077517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).