(E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

C31H49NO11 — CID 164783440

IUPAC(E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)C[C@H]1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H49NO11/c1-18(2)8-6-4-5-7-9-27(36)32-15-19-10-11-22(23(12-19)40-3)42-31-25(14-21(35)26(17-34)43-31)41-24-13-20(16-33)28(37)30(39)29(24)38/h6,8,10-12,18,20-21,24-26,28-31,33-35,37-39H,4-5,7,9,13-17H2,1-3H3,(H,32,36)/b8-6+/t20-,21+,24-,25-,26-,28-,29+,30+,31-/m1/s1
InChIKeyHAHZYYNTTZZTTD-OQOLXHGESA-N
MW611.73 g/mol
LogP0.78
Rot. Bonds15

About (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

(E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (PubChem CID 164783440) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
PubChem CID164783440
Molecular FormulaC31H49NO11
Molecular Weight611.73 g/mol
Exact Mass611.33
IUPAC Name(E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)C[C@H]1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H49NO11/c1-18(2)8-6-4-5-7-9-27(36)32-15-19-10-11-22(23(12-19)40-3)42-31-25(14-21(35)26(17-34)43-31)41-24-13-20(16-33)28(37)30(39)29(24)38/h6,8,10-12,18,20-21,24-26,28-31,33-35,37-39H,4-5,7,9,13-17H2,1-3H3,(H,32,36)/b8-6+/t20-,21+,24-,25-,26-,28-,29+,30+,31-/m1/s1
InChIKeyHAHZYYNTTZZTTD-OQOLXHGESA-N
XLogP0.78
TPSA187.40 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 50.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
CID 176628741
N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 102380102
N-[[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 67847950
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
N-[[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]nonanamide
CID 102380110
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
CID 130381022

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The IUPAC name of (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (CID 164783440) is (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.
What is the SMILES notation for (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The canonical SMILES for (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)C[C@H]1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The InChIKey is HAHZYYNTTZZTTD-OQOLXHGESA-N. The full InChI is InChI=1S/C31H49NO11/c1-18(2)8-6-4-5-7-9-27(36)32-15-19-10-11-22(23(12-19)40-3)42-31-25(14-21(35)26(17-34)43-31)41-24-13-20(16-33)28(37)30(39)29(24)38/h6,8,10-12,18,20-21,24-26,28-31,33-35,37-39H,4-5,7,9,13-17H2,1-3H3,(H,32,36)/b8-6+/t20-,21+,24-,25-,26-,28-,29+,30+,31-/m1/s1.
What are the key properties of (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
(E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide has a molecular weight of 611.73 g/mol, XLogP of 0.78, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(2S,3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is sourced from PubChem (CID 164783440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).