(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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 89165066

About (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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 89165066) 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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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: 89165066
• Molecular Formula: C46H59ClN2O6Si
• Molecular Weight: 799.52 g/mol
• Exact Mass: 798.38
• IUPAC Name: (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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)CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)C(C)(C)C)OC1=O
• InChI: InChI=1S/C46H59ClN2O6Si/c1-33(31-34(2)39-28-29-40(54-9)44(52)55-39)19-16-17-25-41(50)49-42(45(4,5)6)43(51)48-30-18-20-36(27-26-35(3)47)32-46(7,8)56(53,37-21-12-10-13-22-37)38-23-14-11-15-24-38/h10-16,18-19,21-24,26,29-31,34,36,39,42,53H,20,27-28,32H2,1-9H3,(H,48,51)(H,49,50)/b19-16-,30-18-,33-31+,35-26+/t34-,36+,39-,42+/m0/s1
• InChIKey: ZHPYXIJDEADJHZ-WCNONDTCSA-N
• XLogP: 7.60
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.52
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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 89165066) is (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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)CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)C(C)(C)C)OC1=O.

What is the InChIKey of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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 ZHPYXIJDEADJHZ-WCNONDTCSA-N. The full InChI is InChI=1S/C46H59ClN2O6Si/c1-33(31-34(2)39-28-29-40(54-9)44(52)55-39)19-16-17-25-41(50)49-42(45(4,5)6)43(51)48-30-18-20-36(27-26-35(3)47)32-46(7,8)56(53,37-21-12-10-13-22-37)38-23-14-11-15-24-38/h10-16,18-19,21-24,26,29-31,34,36,39,42,53H,20,27-28,32H2,1-9H3,(H,48,51)(H,49,50)/b19-16-,30-18-,33-31+,35-26+/t34-,36+,39-,42+/m0/s1.

What are the key properties of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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 7.60, 16 rotatable bonds, 3 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)-7-chloro-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-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 89165066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).