[3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium

C27H46NO7+ — CID 156962961

IUPAC[3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C\CC(O)/C=C/C1C(O)CC(O)C1C/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H45NO7/c1-5-6-9-12-20(29)15-16-23-22(24(30)18-25(23)31)13-10-7-8-11-14-27(34)35-21(17-26(32)33)19-28(2,3)4/h6-7,9-10,15-16,20-25,29-31H,5,8,11-14,17-19H2,1-4H3/p+1/b9-6-,10-7+,16-15+
InChIKeyAINXNBZBNISPKQ-JNMJJDSHSA-O
MW496.67 g/mol
LogP2.83
Rot. Bonds16

About [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium (PubChem CID 156962961) has the molecular formula C27H46NO7+ and a molecular weight of 496.67 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium
PubChem CID156962961
Molecular FormulaC27H46NO7+
Molecular Weight496.67 g/mol
Exact Mass496.33
IUPAC Name[3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C\CC(O)/C=C/C1C(O)CC(O)C1C/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H45NO7/c1-5-6-9-12-20(29)15-16-23-22(24(30)18-25(23)31)13-10-7-8-11-14-27(34)35-21(17-26(32)33)19-28(2,3)4/h6-7,9-10,15-16,20-25,29-31H,5,8,11-14,17-19H2,1-4H3/p+1/b9-6-,10-7+,16-15+
InChIKeyAINXNBZBNISPKQ-JNMJJDSHSA-O
XLogP2.83
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium with MolForge

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Related Compounds

(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 57042448
[3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium
CID 156962844
(4Z,7R,8E)-9-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840356
(4Z,7S,8E)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840361
[3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium
CID 138284223
[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
[3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962517
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 102330131
(E,6S)-8-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116151
(E,6R)-8-[(1R,2S,3S,5R)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116145
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
CID 171116154

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium (CID 156962961) is [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium is CC/C=C\CC(O)/C=C/C1C(O)CC(O)C1C/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is AINXNBZBNISPKQ-JNMJJDSHSA-O. The full InChI is InChI=1S/C27H45NO7/c1-5-6-9-12-20(29)15-16-23-22(24(30)18-25(23)31)13-10-7-8-11-14-27(34)35-21(17-26(32)33)19-28(2,3)4/h6-7,9-10,15-16,20-25,29-31H,5,8,11-14,17-19H2,1-4H3/p+1/b9-6-,10-7+,16-15+.
What are the key properties of [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 496.67 g/mol, XLogP of 2.83, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-7-[3,5-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).