(4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane

C80H132ClF6N2O9PS2Si2 — CID 91444029

About (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane

(4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane (PubChem CID 91444029) has the molecular formula C80H132ClF6N2O9PS2Si2 and a molecular weight of 1566.66 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane
• PubChem CID: 91444029
• Molecular Formula: C80H132ClF6N2O9PS2Si2
• Molecular Weight: 1566.66 g/mol
• Exact Mass: 1564.82
• IUPAC Name: (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane
• SMILES: C/C(=C\c1csc(C)n1)C1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.CC(=O)C1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.CCCCP(Cl)(CCCC)(CCCC)Cc1csc(C)n1
• InChI: InChI=1S/C34H52F3NO4SSi.C29H47F3O5Si.C17H33ClNPS/c1-21-14-13-15-26(34(35,36)37)16-17-28(22(2)18-27-20-43-25(5)38-27)41-29(39)19-23(3)33(9,10)31(40)24(4)30(21)42-44(11,12)32(6,7)8;1-18-13-12-14-22(29(30,31)32)15-16-23(21(4)33)36-24(34)17-19(2)28(8,9)26(35)20(3)25(18)37-38(10,11)27(5,6)7;1-5-8-11-20(18,12-9-6-2,13-10-7-3)14-17-15-21-16(4)19-17/h13-14,16,18,20-21,23-24,28,30H,15,17,19H2,1-12H3;12-13,15,18-20,23,25H,14,16-17H2,1-11H3;15H,5-14H2,1-4H3/b14-13+,22-18+,26-16+;13-12+,22-15+;/t21-,23-,24+,28?,30-;18-,19-,20+,23?,25-;/m00./s1
• InChIKey: ZYLOAVJSKVOISD-GAIPRGOKSA-N
• XLogP: 24.56
• TPSA: 148.05 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.66
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane?

The IUPAC name of (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane (CID 91444029) is (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane.

What is the SMILES notation for (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane?

The canonical SMILES for (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane is C/C(=C\c1csc(C)n1)C1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.CC(=O)C1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.CCCCP(Cl)(CCCC)(CCCC)Cc1csc(C)n1.

What is the InChIKey of (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane?

The InChIKey is ZYLOAVJSKVOISD-GAIPRGOKSA-N. The full InChI is InChI=1S/C34H52F3NO4SSi.C29H47F3O5Si.C17H33ClNPS/c1-21-14-13-15-26(34(35,36)37)16-17-28(22(2)18-27-20-43-25(5)38-27)41-29(39)19-23(3)33(9,10)31(40)24(4)30(21)42-44(11,12)32(6,7)8;1-18-13-12-14-22(29(30,31)32)15-16-23(21(4)33)36-24(34)17-19(2)28(8,9)26(35)20(3)25(18)37-38(10,11)27(5,6)7;1-5-8-11-20(18,12-9-6-2,13-10-7-3)14-17-15-21-16(4)19-17/h13-14,16,18,20-21,23-24,28,30H,15,17,19H2,1-12H3;12-13,15,18-20,23,25H,14,16-17H2,1-11H3;15H,5-14H2,1-4H3/b14-13+,22-18+,26-16+;13-12+,22-15+;/t21-,23-,24+,28?,30-;18-,19-,20+,23?,25-;/m00./s1.

What are the key properties of (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane?

(4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane has a molecular weight of 1566.66 g/mol, XLogP of 24.56, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10E,13E)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione;tributyl-chloro-[(2-methyl-1,3-thiazol-4-yl)methyl]-λ5-phosphane is sourced from PubChem (CID 91444029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).