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

C42H53NO7 — CID 10055372

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

(E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10055372) has the molecular formula C42H53NO7 and a molecular weight of 683.89 g/mol. Its IUPAC name is (E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
• PubChem CID: 10055372
• Molecular Formula: C42H53NO7
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.38
• IUPAC Name: (E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
• SMILES: CC(C)(CCCCCc1ccc(/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/C42H53NO7/c1-42(2,41-49-30-34(16-7-3-9-21-38(45)46)40(50-41)36-19-11-12-20-37(36)44)27-13-5-6-15-31-23-25-32(26-24-31)35(33-17-14-28-43-29-33)18-8-4-10-22-39(47)48/h3,7,11-12,14,17-20,23-26,28-29,34,40-41,44H,4-6,8-10,13,15-16,21-22,27,30H2,1-2H3,(H,45,46)(H,47,48)/b7-3-,35-18+/t34-,40+,41+/m1/s1
• InChIKey: KSRFOXWRYZUTHM-IPYATEKESA-N
• XLogP: 9.53
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	9.53
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-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The IUPAC name of (E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10055372) is (E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

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

The canonical SMILES for (E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is CC(C)(CCCCCc1ccc(/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-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The InChIKey is KSRFOXWRYZUTHM-IPYATEKESA-N. The full InChI is InChI=1S/C42H53NO7/c1-42(2,41-49-30-34(16-7-3-9-21-38(45)46)40(50-41)36-19-11-12-20-37(36)44)27-13-5-6-15-31-23-25-32(26-24-31)35(33-17-14-28-43-29-33)18-8-4-10-22-39(47)48/h3,7,11-12,14,17-20,23-26,28-29,34,40-41,44H,4-6,8-10,13,15-16,21-22,27,30H2,1-2H3,(H,45,46)(H,47,48)/b7-3-,35-18+/t34-,40+,41+/m1/s1.

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

(E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 683.89 g/mol, XLogP of 9.53, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[4-[6-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-6-methylheptyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10055372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).