(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one

C38H67NO5SSi — CID 58443513

IUPAC(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one
SMILESCCC[C@@H](C(=O)C(C)(C)C1CCOC(C)(C)O1)[C@@H](O)C(C)CCC/C(C)=C\C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C38H67NO5SSi/c1-15-17-31(35(41)37(9,10)33-22-23-42-38(11,12)43-33)34(40)27(3)19-16-18-26(2)20-21-32(44-46(13,14)36(6,7)8)28(4)24-30-25-45-29(5)39-30/h20,24-25,27,31-34,40H,15-19,21-23H2,1-14H3/b26-20-,28-24+/t27?,31-,32+,33?,34+/m1/s1
InChIKeyYZXIMAVHUZXWBP-IDZFMUFFSA-N
MW678.11 g/mol
LogP10.30
Rot. Bonds17

About (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one

(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one (PubChem CID 58443513) has the molecular formula C38H67NO5SSi and a molecular weight of 678.11 g/mol. Its IUPAC name is (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one.

Molecular Properties

Compound Name(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one
PubChem CID58443513
Molecular FormulaC38H67NO5SSi
Molecular Weight678.11 g/mol
Exact Mass677.45
IUPAC Name(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one
SMILESCCC[C@@H](C(=O)C(C)(C)C1CCOC(C)(C)O1)[C@@H](O)C(C)CCC/C(C)=C\C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C38H67NO5SSi/c1-15-17-31(35(41)37(9,10)33-22-23-42-38(11,12)43-33)34(40)27(3)19-16-18-26(2)20-21-32(44-46(13,14)36(6,7)8)28(4)24-30-25-45-29(5)39-30/h20,24-25,27,31-34,40H,15-19,21-23H2,1-14H3/b26-20-,28-24+/t27?,31-,32+,33?,34+/m1/s1
InChIKeyYZXIMAVHUZXWBP-IDZFMUFFSA-N
XLogP10.30
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.11
LogP ≤ 510.30
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 (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one with MolForge

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Related Compounds

13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-14-fluoro-5-hydroxy-2,6,10-trimethyl-15-(2-methyl-1,3-oxazol-4-yl)-4-prop-2-ynylpentadeca-10,14-dien-3-one
CID 142652910
(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
CID 90813669
(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
(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
1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 3504418
(2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one
CID 87696042
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 90785057
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 57041556
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
CID 57270333
(2Z,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
CID 6025407
(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one
CID 90824651
tert-butyl-[(1E,3S,5Z,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl]oxy-dimethylsilane
CID 11225652

Frequently Asked Questions

What is the IUPAC name of (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one?
The IUPAC name of (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one (CID 58443513) is (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one.
What is the SMILES notation for (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one?
The canonical SMILES for (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one is CCC[C@@H](C(=O)C(C)(C)C1CCOC(C)(C)O1)[C@@H](O)C(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 (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one?
The InChIKey is YZXIMAVHUZXWBP-IDZFMUFFSA-N. The full InChI is InChI=1S/C38H67NO5SSi/c1-15-17-31(35(41)37(9,10)33-22-23-42-38(11,12)43-33)34(40)27(3)19-16-18-26(2)20-21-32(44-46(13,14)36(6,7)8)28(4)24-30-25-45-29(5)39-30/h20,24-25,27,31-34,40H,15-19,21-23H2,1-14H3/b26-20-,28-24+/t27?,31-,32+,33?,34+/m1/s1.
What are the key properties of (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one?
(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one has a molecular weight of 678.11 g/mol, XLogP of 10.30, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one is sourced from PubChem (CID 58443513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).