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

C46H53NO9 — CID 10010367

IUPAC(E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCCCCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C46H53NO9/c48-42-21-10-9-20-41(42)45-37(15-5-3-7-22-43(49)50)33-55-46(56-45)35-16-13-18-39(31-35)54-30-12-2-1-11-29-53-38-26-24-34(25-27-38)40(36-17-14-28-47-32-36)19-6-4-8-23-44(51)52/h3,5,9-10,13-14,16-21,24-28,31-32,37,45-46,48H,1-2,4,6-8,11-12,15,22-23,29-30,33H2,(H,49,50)(H,51,52)/b5-3-,40-19+/t37-,45+,46+/m1/s1
InChIKeyXWOFCNIWGUYANX-XFJMSKARSA-N
MW763.93 g/mol
LogP10.10
Rot. Bonds23

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

(E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10010367) has the molecular formula C46H53NO9 and a molecular weight of 763.93 g/mol. Its IUPAC name is (E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10010367
Molecular FormulaC46H53NO9
Molecular Weight763.93 g/mol
Exact Mass763.37
IUPAC Name(E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCCCCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C46H53NO9/c48-42-21-10-9-20-41(42)45-37(15-5-3-7-22-43(49)50)33-55-46(56-45)35-16-13-18-39(31-35)54-30-12-2-1-11-29-53-38-26-24-34(25-27-38)40(36-17-14-28-47-32-36)19-6-4-8-23-44(51)52/h3,5,9-10,13-14,16-21,24-28,31-32,37,45-46,48H,1-2,4,6-8,11-12,15,22-23,29-30,33H2,(H,49,50)(H,51,52)/b5-3-,40-19+/t37-,45+,46+/m1/s1
InChIKeyXWOFCNIWGUYANX-XFJMSKARSA-N
XLogP10.10
TPSA144.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 510.10
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-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]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-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10010367) is (E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCCCCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O.
What is the InChIKey of (E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is XWOFCNIWGUYANX-XFJMSKARSA-N. The full InChI is InChI=1S/C46H53NO9/c48-42-21-10-9-20-41(42)45-37(15-5-3-7-22-43(49)50)33-55-46(56-45)35-16-13-18-39(31-35)54-30-12-2-1-11-29-53-38-26-24-34(25-27-38)40(36-17-14-28-47-32-36)19-6-4-8-23-44(51)52/h3,5,9-10,13-14,16-21,24-28,31-32,37,45-46,48H,1-2,4,6-8,11-12,15,22-23,29-30,33H2,(H,49,50)(H,51,52)/b5-3-,40-19+/t37-,45+,46+/m1/s1.
What are the key properties of (E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 763.93 g/mol, XLogP of 10.10, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[6-[3-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]hexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10010367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).