(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid

C45H85NO6SSi3 — CID 71752741

IUPAC(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
SMILESC/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H85NO6SSi3/c1-31(26-27-37(50-54(17,18)42(6,7)8)33(3)28-36-30-53-35(5)46-36)24-23-25-32(2)40(52-56(21,22)44(12,13)14)34(4)41(49)45(15,16)38(29-39(47)48)51-55(19,20)43(9,10)11/h26,28,30,32,34,37-38,40H,23-25,27,29H2,1-22H3,(H,47,48)/b31-26-,33-28+/t32-,34?,37-,38-,40-/m0/s1
InChIKeyGWEYNQSYTRXNRT-PKRZIIFVSA-N
MW852.50 g/mol
LogP13.87
Rot. Bonds21

About (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid

(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid (PubChem CID 71752741) has the molecular formula C45H85NO6SSi3 and a molecular weight of 852.50 g/mol. Its IUPAC name is (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid.

Molecular Properties

Compound Name(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
PubChem CID71752741
Molecular FormulaC45H85NO6SSi3
Molecular Weight852.50 g/mol
Exact Mass851.54
IUPAC Name(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
SMILESC/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H85NO6SSi3/c1-31(26-27-37(50-54(17,18)42(6,7)8)33(3)28-36-30-53-35(5)46-36)24-23-25-32(2)40(52-56(21,22)44(12,13)14)34(4)41(49)45(15,16)38(29-39(47)48)51-55(19,20)43(9,10)11/h26,28,30,32,34,37-38,40H,23-25,27,29H2,1-22H3,(H,47,48)/b31-26-,33-28+/t32-,34?,37-,38-,40-/m0/s1
InChIKeyGWEYNQSYTRXNRT-PKRZIIFVSA-N
XLogP13.87
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.50
LogP ≤ 513.87
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 (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?
The IUPAC name of (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid (CID 71752741) is (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid.
What is the SMILES notation for (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?
The canonical SMILES for (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid is C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?
The InChIKey is GWEYNQSYTRXNRT-PKRZIIFVSA-N. The full InChI is InChI=1S/C45H85NO6SSi3/c1-31(26-27-37(50-54(17,18)42(6,7)8)33(3)28-36-30-53-35(5)46-36)24-23-25-32(2)40(52-56(21,22)44(12,13)14)34(4)41(49)45(15,16)38(29-39(47)48)51-55(19,20)43(9,10)11/h26,28,30,32,34,37-38,40H,23-25,27,29H2,1-22H3,(H,47,48)/b31-26-,33-28+/t32-,34?,37-,38-,40-/m0/s1.
What are the key properties of (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid has a molecular weight of 852.50 g/mol, XLogP of 13.87, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid is sourced from PubChem (CID 71752741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).