(E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid

C33H48N2O9Si — CID 11445134

IUPAC(E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid
SMILESCO/N=C/C=C/C(=O)N/C=C/C[C@@H](CC(=O)O)OC(=O)c1c(O)cccc1C/C=C(/C)C(/C=C/[C@@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H48N2O9Si/c1-23(28(19-17-24(2)36)44-45(7,8)33(3,4)5)16-18-25-12-9-14-27(37)31(25)32(41)43-26(22-30(39)40)13-10-20-34-29(38)15-11-21-35-42-6/h9-12,14-17,19-21,24,26,28,36-37H,13,18,22H2,1-8H3,(H,34,38)(H,39,40)/b15-11+,19-17+,20-10+,23-16-,35-21+/t24-,26+,28?/m1/s1
InChIKeyGUIJIAQFPUQWGZ-FKNQWRBPSA-N
MW644.84 g/mol
LogP5.42
Rot. Bonds17

About (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid

(E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid (PubChem CID 11445134) has the molecular formula C33H48N2O9Si and a molecular weight of 644.84 g/mol. Its IUPAC name is (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid
PubChem CID11445134
Molecular FormulaC33H48N2O9Si
Molecular Weight644.84 g/mol
Exact Mass644.31
IUPAC Name(E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid
SMILESCO/N=C/C=C/C(=O)N/C=C/C[C@@H](CC(=O)O)OC(=O)c1c(O)cccc1C/C=C(/C)C(/C=C/[C@@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H48N2O9Si/c1-23(28(19-17-24(2)36)44-45(7,8)33(3,4)5)16-18-25-12-9-14-27(37)31(25)32(41)43-26(22-30(39)40)13-10-20-34-29(38)15-11-21-35-42-6/h9-12,14-17,19-21,24,26,28,36-37H,13,18,22H2,1-8H3,(H,34,38)(H,39,40)/b15-11+,19-17+,20-10+,23-16-,35-21+/t24-,26+,28?/m1/s1
InChIKeyGUIJIAQFPUQWGZ-FKNQWRBPSA-N
XLogP5.42
TPSA163.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid?
The IUPAC name of (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid (CID 11445134) is (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid.
What is the SMILES notation for (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid?
The canonical SMILES for (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid is CO/N=C/C=C/C(=O)N/C=C/C[C@@H](CC(=O)O)OC(=O)c1c(O)cccc1C/C=C(/C)C(/C=C/[C@@H](C)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid?
The InChIKey is GUIJIAQFPUQWGZ-FKNQWRBPSA-N. The full InChI is InChI=1S/C33H48N2O9Si/c1-23(28(19-17-24(2)36)44-45(7,8)33(3,4)5)16-18-25-12-9-14-27(37)31(25)32(41)43-26(22-30(39)40)13-10-20-34-29(38)15-11-21-35-42-6/h9-12,14-17,19-21,24,26,28,36-37H,13,18,22H2,1-8H3,(H,34,38)(H,39,40)/b15-11+,19-17+,20-10+,23-16-,35-21+/t24-,26+,28?/m1/s1.
What are the key properties of (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid?
(E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid has a molecular weight of 644.84 g/mol, XLogP of 5.42, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[2-[(2Z,5E,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methylocta-2,5-dienyl]-6-hydroxybenzoyl]oxy-6-[[(E,4E)-4-methoxyiminobut-2-enoyl]amino]hex-5-enoic acid is sourced from PubChem (CID 11445134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).