N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one

C98H131Cl2N3O11Si2 — CID 123874604

About N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one

N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one (PubChem CID 123874604) has the molecular formula C98H131Cl2N3O11Si2 and a molecular weight of 1654.21 g/mol. Its IUPAC name is N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one
• PubChem CID: 123874604
• Molecular Formula: C98H131Cl2N3O11Si2
• Molecular Weight: 1654.21 g/mol
• Exact Mass: 1651.87
• IUPAC Name: N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one
• SMILES: C#CCCC(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.C/C=C\C(C)=C\[C@H](C)[C@@H]1CC=C(C)C(=O)O1.COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CCCC(=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/C48H63ClN2O6Si.C36H48ClNO3Si.C14H20O2/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;1-9-10-25-33(40)38-34(35(3,4)5)32(39)24-18-17-19-29(27-26-28(2)37)41-42(36(6,7)8,30-20-13-11-14-21-30)31-22-15-12-16-23-31;1-5-6-10(2)9-12(4)13-8-7-11(3)14(15)16-13/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);1,11-18,20-23,26,29,34H,10,19,24-25,27H2,2-8H3,(H,38,40);5-7,9,12-13H,8H2,1-4H3/b22-15-,33-21-,35-34+,37-29+;18-17-,28-26+;6-5-,10-9+/t36-,38+,41-,44+;29-,34-;12-,13-/m010/s1
• InChIKey: ONCHDJJQCVCTSV-HHXPGISLSA-N
• XLogP: 19.50
• TPSA: 184.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.21
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one?

The IUPAC name of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one (CID 123874604) is N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one.

What is the SMILES notation for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one?

The canonical SMILES for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one is C#CCCC(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.C/C=C\C(C)=C\[C@H](C)[C@@H]1CC=C(C)C(=O)O1.COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CCCC(=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 N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one?

The InChIKey is ONCHDJJQCVCTSV-HHXPGISLSA-N. The full InChI is InChI=1S/C48H63ClN2O6Si.C36H48ClNO3Si.C14H20O2/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;1-9-10-25-33(40)38-34(35(3,4)5)32(39)24-18-17-19-29(27-26-28(2)37)41-42(36(6,7)8,30-20-13-11-14-21-30)31-22-15-12-16-23-31;1-5-6-10(2)9-12(4)13-8-7-11(3)14(15)16-13/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);1,11-18,20-23,26,29,34H,10,19,24-25,27H2,2-8H3,(H,38,40);5-7,9,12-13H,8H2,1-4H3/b22-15-,33-21-,35-34+,37-29+;18-17-,28-26+;6-5-,10-9+/t36-,38+,41-,44+;29-,34-;12-,13-/m010/s1.

What are the key properties of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one?

N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 1654.21 g/mol, XLogP of 19.50, 34 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(6Z,8E,10S)-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]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide;(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 123874604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).