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

C34H37NO7 — CID 10008231

IUPAC(E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cncc(/C(=C/CCCCC(=O)O)c3ccccc3)c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C34H37NO7/c36-30-17-11-10-16-29(30)33-25(14-6-2-8-18-31(37)38)23-41-34(42-33)27-20-26(21-35-22-27)28(24-12-4-1-5-13-24)15-7-3-9-19-32(39)40/h1-2,4-6,10-13,15-17,20-22,25,33-34,36H,3,7-9,14,18-19,23H2,(H,37,38)(H,39,40)/b6-2-,28-15+/t25-,33+,34+/m1/s1
InChIKeyYGRDJJXLCYCRKJ-DNGKOWHVSA-N
MW571.67 g/mol
LogP7.08
Rot. Bonds14

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

(E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid (PubChem CID 10008231) has the molecular formula C34H37NO7 and a molecular weight of 571.67 g/mol. Its IUPAC name is (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid
PubChem CID10008231
Molecular FormulaC34H37NO7
Molecular Weight571.67 g/mol
Exact Mass571.26
IUPAC Name(E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cncc(/C(=C/CCCCC(=O)O)c3ccccc3)c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C34H37NO7/c36-30-17-11-10-16-29(30)33-25(14-6-2-8-18-31(37)38)23-41-34(42-33)27-20-26(21-35-22-27)28(24-12-4-1-5-13-24)15-7-3-9-19-32(39)40/h1-2,4-6,10-13,15-17,20-22,25,33-34,36H,3,7-9,14,18-19,23H2,(H,37,38)(H,39,40)/b6-2-,28-15+/t25-,33+,34+/m1/s1
InChIKeyYGRDJJXLCYCRKJ-DNGKOWHVSA-N
XLogP7.08
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 57.08
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid?
The IUPAC name of (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid (CID 10008231) is (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid?
The canonical SMILES for (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cncc(/C(=C/CCCCC(=O)O)c3ccccc3)c2)O[C@@H]1c1ccccc1O.
What is the InChIKey of (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid?
The InChIKey is YGRDJJXLCYCRKJ-DNGKOWHVSA-N. The full InChI is InChI=1S/C34H37NO7/c36-30-17-11-10-16-29(30)33-25(14-6-2-8-18-31(37)38)23-41-34(42-33)27-20-26(21-35-22-27)28(24-12-4-1-5-13-24)15-7-3-9-19-32(39)40/h1-2,4-6,10-13,15-17,20-22,25,33-34,36H,3,7-9,14,18-19,23H2,(H,37,38)(H,39,40)/b6-2-,28-15+/t25-,33+,34+/m1/s1.
What are the key properties of (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid?
(E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid has a molecular weight of 571.67 g/mol, XLogP of 7.08, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-3-pyridinyl]-7-phenylhept-6-enoic acid is sourced from PubChem (CID 10008231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).