(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

C51H91NO5SSi3 — CID 57041556

IUPAC(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
SMILESCC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H91NO5SSi3/c1-37(30-31-44(55-59(16,17)48(5,6)7)39(3)34-42-36-58-40(4)52-42)26-25-27-38(2)46(57-61(20,21)50(11,12)13)43(35-41-28-23-22-24-29-41)47(54)51(14,15)45(32-33-53)56-60(18,19)49(8,9)10/h22-24,28-30,34,36,38,43-46,53H,25-27,31-33,35H2,1-21H3/t38-,43+,44-,45-,46-/m0/s1
InChIKeyKVYADXMYUVFTEW-KZQBFMLASA-N
MW914.62 g/mol
LogP15.01
Rot. Bonds23

About (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

(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 (PubChem CID 57041556) has the molecular formula C51H91NO5SSi3 and a molecular weight of 914.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57041556
Molecular FormulaC51H91NO5SSi3
Molecular Weight914.62 g/mol
Exact Mass913.59
IUPAC Name(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
SMILESCC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H91NO5SSi3/c1-37(30-31-44(55-59(16,17)48(5,6)7)39(3)34-42-36-58-40(4)52-42)26-25-27-38(2)46(57-61(20,21)50(11,12)13)43(35-41-28-23-22-24-29-41)47(54)51(14,15)45(32-33-53)56-60(18,19)49(8,9)10/h22-24,28-30,34,36,38,43-46,53H,25-27,31-33,35H2,1-21H3/t38-,43+,44-,45-,46-/m0/s1
InChIKeyKVYADXMYUVFTEW-KZQBFMLASA-N
XLogP15.01
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.62
LogP ≤ 515.01
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,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 with MolForge

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Related Compounds

(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
(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
(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
(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 10605556
(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
(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 6010139
(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-6-ethyl-1-hydroxy-4,4,8,12-tetramethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 57224576
(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
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one
CID 101143966
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is KVYADXMYUVFTEW-KZQBFMLASA-N. The full InChI is InChI=1S/C51H91NO5SSi3/c1-37(30-31-44(55-59(16,17)48(5,6)7)39(3)34-42-36-58-40(4)52-42)26-25-27-38(2)46(57-61(20,21)50(11,12)13)43(35-41-28-23-22-24-29-41)47(54)51(14,15)45(32-33-53)56-60(18,19)49(8,9)10/h22-24,28-30,34,36,38,43-46,53H,25-27,31-33,35H2,1-21H3/t38-,43+,44-,45-,46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 914.62 g/mol, XLogP of 15.01, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57041556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).