(10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide

C48H63ClN2O6Si — CID 123840587

About (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide

(10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide (PubChem CID 123840587) has the molecular formula C48H63ClN2O6Si and a molecular weight of 827.58 g/mol. Its IUPAC name is (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide.

Molecular Properties

• Compound Name: (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide
• PubChem CID: 123840587
• Molecular Formula: C48H63ClN2O6Si
• Molecular Weight: 827.58 g/mol
• Exact Mass: 826.41
• IUPAC Name: (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide
• SMILES: COC1=CC[C@@H]([C@@H](C)C=C(C)C=CC#CCCC(=O)N[C@H](C(=O)NC=CC[C@H](CC=C(C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O
• InChI: InChI=1S/C48H63ClN2O6Si/c1-35(34-36(2)41-31-32-42(55-10)46(54)56-41)22-15-11-12-20-28-43(52)51-44(47(4,5)6)45(53)50-33-21-23-38(30-29-37(3)49)57-58(48(7,8)9,39-24-16-13-17-25-39)40-26-18-14-19-27-40/h13-19,21-22,24-27,29,32-34,36,38,41,44H,20,23,28,30-31H2,1-10H3,(H,50,53)(H,51,52)/t36-,38+,41-,44+/m0/s1
• InChIKey: HNBAYWWOBQTUDM-VFXGDJFJSA-N
• XLogP: 8.78
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.58
LogP ≤ 5	8.78
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 (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide?

The IUPAC name of (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide (CID 123840587) is (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide.

What is the SMILES notation for (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide?

The canonical SMILES for (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide is COC1=CC[C@@H]([C@@H](C)C=C(C)C=CC#CCCC(=O)N[C@H](C(=O)NC=CC[C@H](CC=C(C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O.

What is the InChIKey of (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide?

The InChIKey is HNBAYWWOBQTUDM-VFXGDJFJSA-N. The full InChI is InChI=1S/C48H63ClN2O6Si/c1-35(34-36(2)41-31-32-42(55-10)46(54)56-41)22-15-11-12-20-28-43(52)51-44(47(4,5)6)45(53)50-33-21-23-38(30-29-37(3)49)57-58(48(7,8)9,39-24-16-13-17-25-39)40-26-18-14-19-27-40/h13-19,21-22,24-27,29,32-34,36,38,41,44H,20,23,28,30-31H2,1-10H3,(H,50,53)(H,51,52)/t36-,38+,41-,44+/m0/s1.

What are the key properties of (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide?

(10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide has a molecular weight of 827.58 g/mol, XLogP of 8.78, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide is sourced from PubChem (CID 123840587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).