(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide

C46H59ClN2O6Si — CID 58139570

About (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide

(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide (PubChem CID 58139570) has the molecular formula C46H59ClN2O6Si and a molecular weight of 799.52 g/mol. Its IUPAC name is (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide.

Molecular Properties

• Compound Name: (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide
• PubChem CID: 58139570
• Molecular Formula: C46H59ClN2O6Si
• Molecular Weight: 799.52 g/mol
• Exact Mass: 798.38
• IUPAC Name: (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide
• SMILES: COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O
• InChI: InChI=1S/C46H59ClN2O6Si/c1-33(32-34(2)39-29-30-40(53-10)44(52)54-39)20-17-18-26-41(50)49-42(45(4,5)6)43(51)48-31-19-21-36(28-27-35(3)47)55-56(46(7,8)9,37-22-13-11-14-23-37)38-24-15-12-16-25-38/h11-17,19-20,22-25,27,30-32,34,36,39,42H,21,28-29H2,1-10H3,(H,48,51)(H,49,50)/b20-17-,31-19-,33-32+,35-27+/t34-,36+,39-,42+/m0/s1
• InChIKey: FJJDJIQXYMGJAU-BNOSWCQTSA-N
• XLogP: 8.00
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.52
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide?

The IUPAC name of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide (CID 58139570) is (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide.

What is the SMILES notation for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide?

The canonical SMILES for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O.

What is the InChIKey of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide?

The InChIKey is FJJDJIQXYMGJAU-BNOSWCQTSA-N. The full InChI is InChI=1S/C46H59ClN2O6Si/c1-33(32-34(2)39-29-30-40(53-10)44(52)54-39)20-17-18-26-41(50)49-42(45(4,5)6)43(51)48-31-19-21-36(28-27-35(3)47)55-56(46(7,8)9,37-22-13-11-14-23-37)38-24-15-12-16-25-38/h11-17,19-20,22-25,27,30-32,34,36,39,42H,21,28-29H2,1-10H3,(H,48,51)(H,49,50)/b20-17-,31-19-,33-32+,35-27+/t34-,36+,39-,42+/m0/s1.

What are the key properties of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide?

(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide has a molecular weight of 799.52 g/mol, XLogP of 8.00, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide is sourced from PubChem (CID 58139570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).