(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione

C40H73NO5SSi2 — CID 91579077

IUPAC(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
SMILESCC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC/C(C)=C\C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C40H73NO5SSi2/c1-27(22-23-34(45-48(15,16)38(7,8)9)29(3)24-33-26-47-32(6)41-33)20-19-21-28(2)36(46-49(17,18)39(10,11)12)31(5)37(44)40(13,14)35(43)25-30(4)42/h22,24,26,28,31,34-36,43H,19-21,23,25H2,1-18H3/b27-22-,29-24+/t28-,31+,34-,35-,36-/m0/s1
InChIKeyOXEFWTWDIWNINP-PUXCNHNISA-N
MW736.26 g/mol
LogP11.35
Rot. Bonds19

About (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione

(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione (PubChem CID 91579077) has the molecular formula C40H73NO5SSi2 and a molecular weight of 736.26 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
PubChem CID91579077
Molecular FormulaC40H73NO5SSi2
Molecular Weight736.26 g/mol
Exact Mass735.47
IUPAC Name(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
SMILESCC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC/C(C)=C\C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C40H73NO5SSi2/c1-27(22-23-34(45-48(15,16)38(7,8)9)29(3)24-33-26-47-32(6)41-33)20-19-21-28(2)36(46-49(17,18)39(10,11)12)31(5)37(44)40(13,14)35(43)25-30(4)42/h22,24,26,28,31,34-36,43H,19-21,23,25H2,1-18H3/b27-22-,29-24+/t28-,31+,34-,35-,36-/m0/s1
InChIKeyOXEFWTWDIWNINP-PUXCNHNISA-N
XLogP11.35
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.26
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione (CID 91579077) is (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione is CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC/C(C)=C\C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione?
The InChIKey is OXEFWTWDIWNINP-PUXCNHNISA-N. The full InChI is InChI=1S/C40H73NO5SSi2/c1-27(22-23-34(45-48(15,16)38(7,8)9)29(3)24-33-26-47-32(6)41-33)20-19-21-28(2)36(46-49(17,18)39(10,11)12)31(5)37(44)40(13,14)35(43)25-30(4)42/h22,24,26,28,31,34-36,43H,19-21,23,25H2,1-18H3/b27-22-,29-24+/t28-,31+,34-,35-,36-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione?
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione has a molecular weight of 736.26 g/mol, XLogP of 11.35, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione is sourced from PubChem (CID 91579077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).