(E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide

C34H50N4O9 — CID 102115089

IUPAC(E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide
SMILESCCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)NNC(=O)CCc1nc2cc(OC)c(OC)cc2n(C)c1=O
InChIInChI=1S/C34H50N4O9/c1-5-6-9-12-22(39)15-17-28-23(27(40)21-33(43)47-28)13-10-7-8-11-14-31(41)36-37-32(42)18-16-24-34(44)38(2)26-20-30(46-4)29(45-3)19-25(26)35-24/h7,10,15,17,19-20,22-23,27-28,33,39-40,43H,5-6,8-9,11-14,16,18,21H2,1-4H3,(H,36,41)(H,37,42)/b10-7+,17-15+/t22-,23-,27-,28+,33?/m0/s1
InChIKeyARWBXHJMHDEGBR-HYLDQWDNSA-N
MW658.79 g/mol
LogP2.73
Rot. Bonds17

About (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide

(E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide (PubChem CID 102115089) has the molecular formula C34H50N4O9 and a molecular weight of 658.79 g/mol. Its IUPAC name is (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide.

Molecular Properties

Compound Name(E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide
PubChem CID102115089
Molecular FormulaC34H50N4O9
Molecular Weight658.79 g/mol
Exact Mass658.36
IUPAC Name(E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide
SMILESCCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)NNC(=O)CCc1nc2cc(OC)c(OC)cc2n(C)c1=O
InChIInChI=1S/C34H50N4O9/c1-5-6-9-12-22(39)15-17-28-23(27(40)21-33(43)47-28)13-10-7-8-11-14-31(41)36-37-32(42)18-16-24-34(44)38(2)26-20-30(46-4)29(45-3)19-25(26)35-24/h7,10,15,17,19-20,22-23,27-28,33,39-40,43H,5-6,8-9,11-14,16,18,21H2,1-4H3,(H,36,41)(H,37,42)/b10-7+,17-15+/t22-,23-,27-,28+,33?/m0/s1
InChIKeyARWBXHJMHDEGBR-HYLDQWDNSA-N
XLogP2.73
TPSA181.47 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide with MolForge

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Related Compounds

(Z)-7-[(2R,3R,4R,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
CID 129370144
[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate
CID 157002590
(Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
CID 6438342
[(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate
CID 157005665
[(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate
CID 157004622
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane
CID 68654313
3-[(2S,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
CID 171123714
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] octadecanoate
CID 156966968
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
CID 156968007
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate
CID 156968111
7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
CID 163097374

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide?
The IUPAC name of (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide (CID 102115089) is (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide.
What is the SMILES notation for (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide?
The canonical SMILES for (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide is CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)NNC(=O)CCc1nc2cc(OC)c(OC)cc2n(C)c1=O.
What is the InChIKey of (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide?
The InChIKey is ARWBXHJMHDEGBR-HYLDQWDNSA-N. The full InChI is InChI=1S/C34H50N4O9/c1-5-6-9-12-22(39)15-17-28-23(27(40)21-33(43)47-28)13-10-7-8-11-14-31(41)36-37-32(42)18-16-24-34(44)38(2)26-20-30(46-4)29(45-3)19-25(26)35-24/h7,10,15,17,19-20,22-23,27-28,33,39-40,43H,5-6,8-9,11-14,16,18,21H2,1-4H3,(H,36,41)(H,37,42)/b10-7+,17-15+/t22-,23-,27-,28+,33?/m0/s1.
What are the key properties of (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide?
(E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide has a molecular weight of 658.79 g/mol, XLogP of 2.73, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]-N'-[3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoyl]hept-5-enehydrazide is sourced from PubChem (CID 102115089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).